1-ethyl-4,6-dimethyl-2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 482795
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NCC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C21H26N2O3/c1-4-23-15(3)11-14(2)19(21(23)25)20(24)22-13-16-9-10-26-18-8-6-5-7-17(18)12-16/h5-8,11,16H,4,9-10,12-13H2,1-3H3,(H,22,24)
• InChIKey: GKTRJNNKEWZKQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.311979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2382276
• LogD (pH = 7.4): 2.238228
• Log P: 2.238228
• 摩尔折射率: 103.7567 cm^3
• 极化性: 39.102272 Å^3
• 极化表面积: 58.64 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: 3.07
• LOG S: -4.41
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 4