N-cyclopropyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 472309
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: C(=O)(NC1CC1)c1cc(ncc1)CC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1ccnc(c1)CC1CCOc2c(C1)cccc2)NC1CC1
• InChI: InChI=1S/C20H22N2O2/c23-20(22-17-5-6-17)16-7-9-21-18(13-16)12-14-8-10-24-19-4-2-1-3-15(19)11-14/h1-4,7,9,13-14,17H,5-6,8,10-12H2,(H,22,23)
• InChIKey: OWAKEUYCKIZHIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.372368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7969832
• LogD (pH = 7.4): 2.8060002
• Log P: 2.8061166
• 摩尔折射率: 92.883 cm^3
• 极化性: 35.653152 Å^3
• 极化表面积: 51.22 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: 3.0
• LOG S: -4.11
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4