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

• ChemBase编号: 618112
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(N(Cc1cc(CN(C)C)ccc1)C)C1Cc2c(OCC1)cccc2
• Canonical SMILES: CN(Cc1cccc(c1)CN(C(=O)C1CCOc2c(C1)cccc2)C)C
• InChI: InChI=1S/C22H28N2O2/c1-23(2)15-17-7-6-8-18(13-17)16-24(3)22(25)20-11-12-26-21-10-5-4-9-19(21)14-20/h4-10,13,20H,11-12,14-16H2,1-3H3
• InChIKey: LQXDXUNIXASRKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(dimethylamino)methyl]phenyl}methyl)-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-({3-[(dimethylamino)methyl]phenyl}methyl)-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-{3-[(dimethylamino)methyl]benzyl}-N-methyl-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): 0.12329442
• LogD (pH = 7.4): 1.7584689
• Log P: 3.2736244
• 摩尔折射率: 106.0436 cm^3
• 极化性: 41.02991 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: 3.16
• LOG S: -4.47
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5