4-(pyrrolidin-1-ylmethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide

• ChemBase编号: 683761
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C(=O)(NCC1Cc2c(OCC1)cccc2)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O2/c26-23(20-9-7-18(8-10-20)17-25-12-3-4-13-25)24-16-19-11-14-27-22-6-2-1-5-21(22)15-19/h1-2,5-10,19H,3-4,11-17H2,(H,24,26)
• InChIKey: WVYVYYTTXUZDRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrrolidin-1-ylmethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide
• IUPAC传统名: 4-(pyrrolidin-1-ylmethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide
• 别名: 4-(pyrrolidin-1-ylmethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.932508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3444851
• LogD (pH = 7.4): 1.8957776
• Log P: 3.5862281
• 摩尔折射率: 109.2886 cm^3
• 极化性: 41.92022 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.6
• LOG S: -4.93
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5