N-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 723644
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: n1c(C(=O)NC)cccc1CC1Cc2c(OCC1)cccc2
• Canonical SMILES: CNC(=O)c1cccc(n1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H20N2O2/c1-19-18(21)16-7-4-6-15(20-16)12-13-9-10-22-17-8-3-2-5-14(17)11-13/h2-8,13H,9-12H2,1H3,(H,19,21)
• InChIKey: NLFXUZOZJXWOLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: N-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-2-carboxamide
• 别名: N-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.568287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7263474
• LogD (pH = 7.4): 2.7264016
• Log P: 2.7264023
• 摩尔折射率: 85.2998 cm^3
• 极化性: 32.703968 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.77
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3