1,4,6-trimethyl-3-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 639638
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1Cc2c(OCC1)cccc2
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C18H20N2O3/c1-12-10-13(2)19(3)17(21)16(12)18(22)20-8-9-23-15-7-5-4-6-14(15)11-20/h4-7,10H,8-9,11H2,1-3H3
• InChIKey: CRYVFUZCSKFCAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-3-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1,4,6-trimethylpyridin-2-one
• 别名: 3-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylcarbonyl)-1,4,6-trimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3089011
• LogD (pH = 7.4): 1.3089014
• Log P: 1.3089014
• 摩尔折射率: 89.8398 cm^3
• 极化性: 33.578808 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.11
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 1