methyl 3-({[5-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)benzoate

• ChemBase编号: 485070
• 分子式: C24H22N2O4
• 平均质量: 402.44248
• 单一同位素质量: 402.15795719
• SMILES: c12c(OC(C2)CNC(=O)c2cc(C(=O)OC)ccc2)ccc(c2ncccc2C)c1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)NCC1Cc2c(O1)ccc(c2)c1ncccc1C
• InChI: InChI=1S/C24H22N2O4/c1-15-5-4-10-25-22(15)16-8-9-21-19(11-16)13-20(30-21)14-26-23(27)17-6-3-7-18(12-17)24(28)29-2/h3-12,20H,13-14H2,1-2H3,(H,26,27)
• InChIKey: VJBPTJVIWGXUKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[5-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)benzoate
• IUPAC传统名: methyl 3-({[5-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)benzoate
• 别名: methyl 3-[({[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}amino)carbonyl]benzoate

理论计算性质

JChem

• Acid pKa: 14.22278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.009413
• LogD (pH = 7.4): 4.12191
• Log P: 4.123569
• 摩尔折射率: 113.2389 cm^3
• 极化性: 44.453 Å^3
• 极化表面积: 77.52 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: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -6.47
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 5