methyl 6-(2-{[(dimethyl-1,3-thiazol-5-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate

• ChemBase编号: 603663
• 分子式: C22H21N3O4S
• 平均质量: 423.48484
• 单一同位素质量: 423.12527717
• SMILES: c1(c(nc(s1)C)C)C(=O)NCC1Oc2c(c3ncc(C(=O)OC)cc3)cccc2C1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)c1sc(nc1C)C
• InChI: InChI=1S/C22H21N3O4S/c1-12-20(30-13(2)25-12)21(26)24-11-16-9-14-5-4-6-17(19(14)29-16)18-8-7-15(10-23-18)22(27)28-3/h4-8,10,16H,9,11H2,1-3H3,(H,24,26)
• InChIKey: VEMMHVPAROYSCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2-{[(dimethyl-1,3-thiazol-5-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2-{[(dimethyl-1,3-thiazol-5-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• 别名: methyl 6-[2-({[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]nicotinate

理论计算性质

JChem

• Acid pKa: 13.916077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6556048
• LogD (pH = 7.4): 2.655812
• Log P: 2.6558146
• 摩尔折射率: 112.2224 cm^3
• 极化性: 44.02781 Å^3
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.49
• LOG S: -6.34
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 5