6-(pyrrolidin-1-ylmethyl)-4-(quinoline-3-carbonyl)-1,4-oxazepan-6-ol

• ChemBase编号: 433417
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1CC(CN2CCCC2)(O)COCC1)c1cc2c(nc1)cccc2
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H25N3O3/c24-19(17-11-16-5-1-2-6-18(16)21-12-17)23-9-10-26-15-20(25,14-23)13-22-7-3-4-8-22/h1-2,5-6,11-12,25H,3-4,7-10,13-15H2
• InChIKey: LSECKUHRDPUWBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(pyrrolidin-1-ylmethyl)-4-(quinoline-3-carbonyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-(pyrrolidin-1-ylmethyl)-4-(quinoline-3-carbonyl)-1,4-oxazepan-6-ol
• 别名: 6-(pyrrolidin-1-ylmethyl)-4-(quinolin-3-ylcarbonyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2956884
• LogD (pH = 7.4): -0.7225624
• Log P: 0.9282682
• 摩尔折射率: 99.3378 cm^3
• 极化性: 39.572083 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -3.08
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3