1-{4-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 492308
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C17H22N2O4/c20-11-13-10-18(8-9-23-12-13)17(22)14-3-5-15(6-4-14)19-7-1-2-16(19)21/h3-6,13,20H,1-2,7-12H2
• InChIKey: YAICBIVPWCPBOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(4-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]carbonyl}phenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25479916
• LogD (pH = 7.4): -0.25479898
• Log P: -0.25479898
• 摩尔折射率: 85.7282 cm^3
• 极化性: 32.66725 Å^3
• 极化表面积: 70.08 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: 1
• Log P: -1.15
• LOG S: -1.85
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3