N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 617943
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(N(CC1CCN(CC1)CCOC)C)C1Cc2c(OCC1)cccc2
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)C1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C21H32N2O3/c1-22(16-17-7-10-23(11-8-17)12-14-25-2)21(24)19-9-13-26-20-6-4-3-5-18(20)15-19/h3-6,17,19H,7-16H2,1-2H3
• InChIKey: YNNSNHCLAUXYAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.74
• 极化表面积: 42.01 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0575789
• LogD (pH = 7.4): 0.6071399
• Log P: 2.0481858
• 摩尔折射率: 104.2009 cm^3
• 极化性: 40.59518 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6