N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 499136
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C(=O)C2CCOc3c(C2)cccc3)C)ccc1OC
• InChI: InChI=1S/C22H27NO4/c1-23(12-10-16-8-9-20(25-2)21(14-16)26-3)22(24)18-11-13-27-19-7-5-4-6-17(19)15-18/h4-9,14,18H,10-13,15H2,1-3H3
• InChIKey: HXZCPMGCZQLETO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.305546
• LogD (pH = 7.4): 3.3055463
• Log P: 3.3055463
• 摩尔折射率: 105.1823 cm^3
• 极化性: 40.843243 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.93
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6