methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 598777
• 分子式: C24H22FN5O4S
• 平均质量: 495.5259832
• 单一同位素质量: 495.13765343
• SMILES: c1(c(c2c(s1)nc(CN(Cc1nonc1C)C)cc2)NC(=O)/C=C/c1cc(F)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)/C=C/c1cccc(c1)F)ccc(n2)CN(Cc1nonc1C)C
• InChI: InChI=1S/C24H22FN5O4S/c1-14-19(29-34-28-14)13-30(2)12-17-8-9-18-21(22(24(32)33-3)35-23(18)26-17)27-20(31)10-7-15-5-4-6-16(25)11-15/h4-11H,12-13H2,1-3H3,(H,27,31)/b10-7+
• InChIKey: JOQMJRYJINEBTP-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-{[(2E)-3-(3-fluorophenyl)-2-propenoyl]amino}-6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.432373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8286676
• LogD (pH = 7.4): 4.0696826
• Log P: 4.07385
• 摩尔折射率: 131.5718 cm^3
• 极化性: 48.794533 Å^3
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.77
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 8