1-(3-chloro-4-methoxyphenyl)-4-(1,4-oxazepane-4-carbonyl)pyrrolidin-2-one

• ChemBase编号: 678891
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: N1(C(=O)CC(C(=O)N2CCCOCC2)C1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)N1CCOCCC1
• InChI: InChI=1S/C17H21ClN2O4/c1-23-15-4-3-13(10-14(15)18)20-11-12(9-16(20)21)17(22)19-5-2-7-24-8-6-19/h3-4,10,12H,2,5-9,11H2,1H3
• InChIKey: YKLMMDQBTMCRPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-4-(1,4-oxazepane-4-carbonyl)pyrrolidin-2-one
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-4-(1,4-oxazepane-4-carbonyl)pyrrolidin-2-one
• 别名: 1-(3-chloro-4-methoxyphenyl)-4-(1,4-oxazepan-4-ylcarbonyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 18.266205
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6089193
• LogD (pH = 7.4): 0.6089194
• Log P: 0.6089194
• 摩尔折射率: 89.8416 cm^3
• 极化性: 34.870323 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.9
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3