N-[(5-methoxy-1H-indol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 409906
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: [nH]1c(cc2c1ccc(c2)OC)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H22N2O3/c1-25-18-6-7-19-16(12-18)11-17(23-19)13-22-21(24)15-8-9-26-20-5-3-2-4-14(20)10-15/h2-7,11-12,15,23H,8-10,13H2,1H3,(H,22,24)
• InChIKey: IUFGNYPBFHWJDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.258329
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9696434
• LogD (pH = 7.4): 2.9696434
• Log P: 2.9696434
• 摩尔折射率: 100.0314 cm^3
• 极化性: 39.851658 Å^3
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.27
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 4