N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 593282
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: C(=O)(N(Cc1c(CN2CCCC2)cccc1)C)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N(Cc1ccccc1CN1CCCC1)C
• InChI: InChI=1S/C24H30N2O2/c1-25(17-21-9-2-3-10-22(21)18-26-13-6-7-14-26)24(27)20-12-15-28-23-11-5-4-8-19(23)16-20/h2-5,8-11,20H,6-7,12-18H2,1H3
• InChIKey: ZQVOBBUOJKTILX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46247345
• LogD (pH = 7.4): 2.0403802
• Log P: 3.6794217
• 摩尔折射率: 113.5846 cm^3
• 极化性: 43.984596 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.99
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5