methyl 6-(2-{[2-(2-methyl-1H-indol-3-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate

• ChemBase编号: 744154
• 分子式: C27H25N3O4
• 平均质量: 455.5051
• 单一同位素质量: 455.1845063
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)NCC1Oc2c(c3ncc(C(=O)OC)cc3)cccc2C1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C27H25N3O4/c1-16-22(20-7-3-4-9-24(20)30-16)13-25(31)29-15-19-12-17-6-5-8-21(26(17)34-19)23-11-10-18(14-28-23)27(32)33-2/h3-11,14,19,30H,12-13,15H2,1-2H3,(H,29,31)
• InChIKey: JATZCJUGKSIMCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2-{[2-(2-methyl-1H-indol-3-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2-{[2-(2-methyl-1H-indol-3-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• 别名: methyl 6-[2-({[(2-methyl-1H-indol-3-yl)acetyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]nicotinate

理论计算性质

JChem

• Acid pKa: 15.328932
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8885202
• LogD (pH = 7.4): 3.888635
• Log P: 3.8886364
• 摩尔折射率: 128.4853 cm^3
• 极化性: 51.741367 Å^3
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.16
• LOG S: -6.97
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 6