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

• ChemBase编号: 652063
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)NCCN1CCCC1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCN1CCCC1
• InChI: InChI=1S/C17H24N2O2/c20-17(18-8-11-19-9-3-4-10-19)15-7-12-21-16-6-2-1-5-14(16)13-15/h1-2,5-6,15H,3-4,7-13H2,(H,18,20)
• InChIKey: UCAOXTAOIFVIFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.73883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0178488
• LogD (pH = 7.4): 0.7423017
• Log P: 1.8085203
• 摩尔折射率: 83.5517 cm^3
• 极化性: 32.536667 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.96
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4