methyl 6-(2-{[3-(4-methyl-1,3-thiazol-5-yl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate

• ChemBase编号: 346233
• 分子式: C23H23N3O4S
• 平均质量: 437.51142
• 单一同位素质量: 437.14092723
• SMILES: c12c(c3ncc(C(=O)OC)cc3)cccc2CC(O1)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C23H23N3O4S/c1-14-20(31-13-26-14)8-9-21(27)25-12-17-10-15-4-3-5-18(22(15)30-17)19-7-6-16(11-24-19)23(28)29-2/h3-7,11,13,17H,8-10,12H2,1-2H3,(H,25,27)
• InChIKey: IBMXZSJROWVZJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.005376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9570346
• LogD (pH = 7.4): 2.9574783
• Log P: 2.957484
• 摩尔折射率: 116.5881 cm^3
• 极化性: 46.140587 Å^3
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.8
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 7