6-methoxy-N-[(5-methoxy-1H-indol-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 317949
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: [nH]1c(cc2c1ccc(c2)OC)CNC(=O)C1Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCc1cc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C21H22N2O4/c1-25-17-3-5-19-13(9-17)8-16(23-19)11-22-21(24)15-7-14-10-18(26-2)4-6-20(14)27-12-15/h3-6,8-10,15,23H,7,11-12H2,1-2H3,(H,22,24)
• InChIKey: DOZJWJMFHCGAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[(5-methoxy-1H-indol-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 6-methoxy-N-[(5-methoxy-1H-indol-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 6-methoxy-N-[(5-methoxy-1H-indol-2-yl)methyl]-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.049747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.523311
• LogD (pH = 7.4): 2.523311
• Log P: 2.523311
• 摩尔折射率: 101.7396 cm^3
• 极化性: 40.51489 Å^3
• 极化表面积: 72.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.03
• 极化表面积: 72.58 Å^2
• 可自由旋转的化学键: 5