N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-3-carboxamide

• ChemBase编号: 415315
• 分子式: C24H29ClN2O4
• 平均质量: 444.95106
• 单一同位素质量: 444.1815851
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)C1CN(CCC1)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1CCCN(C1)C)OC
• InChI: InChI=1S/C24H29ClN2O4/c1-27-8-4-5-15(14-27)24(28)26-13-19-10-17-9-16(11-21(25)23(17)31-19)20-12-18(29-2)6-7-22(20)30-3/h6-7,9,11-12,15,19H,4-5,8,10,13-14H2,1-3H3,(H,26,28)
• InChIKey: HQYNQJIRQUUSMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-3-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-3-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.582436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23346588
• LogD (pH = 7.4): 1.7330605
• Log P: 3.5155537
• 摩尔折射率: 121.3343 cm^3
• 极化性: 48.557682 Å^3
• 极化表面积: 60.03 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: 4.43
• LOG S: -4.93
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4