8-fluoro-2-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoline

• ChemBase编号: 816651
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: n1c(C(=O)N2CC(OCCC2)CN2CCCC2)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C20H24FN3O2/c21-17-6-3-5-15-7-8-18(22-19(15)17)20(25)24-11-4-12-26-16(14-24)13-23-9-1-2-10-23/h3,5-8,16H,1-2,4,9-14H2
• InChIKey: MILXSXJMHNMQHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoline
• IUPAC传统名: 8-fluoro-2-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoline
• 别名: 8-fluoro-2-{[2-(1-pyrrolidinylmethyl)-1,4-oxazepan-4-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6718556
• LogD (pH = 7.4): 1.0590084
• Log P: 2.2831135
• 摩尔折射率: 97.8657 cm^3
• 极化性: 38.61448 Å^3
• 极化表面积: 45.67 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: 1.4
• LOG S: -3.0
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3