1-[6-chloro-3-(1,4-oxazepan-4-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]azocane

• ChemBase编号: 591066
• 分子式: C21H29ClN4O2
• 平均质量: 404.93356
• 单一同位素质量: 404.19790387
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCCOCC1)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CN1CCOCCC1)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C21H29ClN4O2/c22-17-7-8-19-23-20(21(27)25-10-4-2-1-3-5-11-25)18(26(19)15-17)16-24-9-6-13-28-14-12-24/h7-8,15H,1-6,9-14,16H2
• InChIKey: CXEBMOWOTVAYHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-chloro-3-(1,4-oxazepan-4-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]azocane
• IUPAC传统名: 1-[6-chloro-3-(1,4-oxazepan-4-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]azocane
• 别名: 2-(azocan-1-ylcarbonyl)-6-chloro-3-(1,4-oxazepan-4-ylmethyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5349457
• LogD (pH = 7.4): 2.4479876
• Log P: 2.4897976
• 摩尔折射率: 112.9451 cm^3
• 极化性: 42.718174 Å^3
• 极化表面积: 50.08 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: 2.96
• LOG S: -4.68
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3