methyl 6-{[(furan-2-ylmethyl)(methyl)amino]methyl}-3-(2-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 652221
• 分子式: C24H23N3O4S
• 平均质量: 449.52212
• 单一同位素质量: 449.14092723
• SMILES: c1(c(c2c(s1)nc(CN(Cc1occc1)C)cc2)NC(=O)c1c(C)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccccc1C)ccc(n2)CN(Cc1ccco1)C
• InChI: InChI=1S/C24H23N3O4S/c1-15-7-4-5-9-18(15)22(28)26-20-19-11-10-16(13-27(2)14-17-8-6-12-31-17)25-23(19)32-21(20)24(29)30-3/h4-12H,13-14H2,1-3H3,(H,26,28)
• InChIKey: HRWDEWUZVYQLQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[(furan-2-ylmethyl)(methyl)amino]methyl}-3-(2-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[(furan-2-ylmethyl)(methyl)amino]methyl}-3-(2-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[(2-furylmethyl)(methyl)amino]methyl}-3-[(2-methylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.117035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9308722
• LogD (pH = 7.4): 5.1109247
• Log P: 5.197871
• 摩尔折射率: 124.6019 cm^3
• 极化性: 47.271313 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.34
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7