3-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 628221
• 分子式: C17H17ClN2O3
• 平均质量: 332.78148
• 单一同位素质量: 332.09277009
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)Cl)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C17H17ClN2O3/c1-10-7-14(16(21)19-11(10)2)17(22)20-5-6-23-15-4-3-13(18)8-12(15)9-20/h3-4,7-8H,5-6,9H2,1-2H3,(H,19,21)
• InChIKey: QKLZTMFAGDSTGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]-5,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6892686
• LogD (pH = 7.4): 1.6891739
• Log P: 1.68927
• 摩尔折射率: 89.7479 cm^3
• 极化性: 33.628464 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.88
• LOG S: -3.23
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 1