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

• ChemBase编号: 599603
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(c1cc(ncc1)CC1Cc2c(OCC1)cccc2)NCC
• Canonical SMILES: CCNC(=O)c1ccnc(c1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O2/c1-2-20-19(22)16-7-9-21-17(13-16)12-14-8-10-23-18-6-4-3-5-15(18)11-14/h3-7,9,13-14H,2,8,10-12H2,1H3,(H,20,22)
• InChIKey: HRIPDIHRUYXEHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.277554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.688074
• LogD (pH = 7.4): 2.6972418
• Log P: 2.69736
• 摩尔折射率: 90.4204 cm^3
• 极化性: 34.540455 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: 3.17
• LOG S: -4.17
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4