propyl N-[(4-hydroxy-1-{imidazo[1,2-a]pyridine-3-carbonyl}azepan-4-yl)methyl]carbamate

• ChemBase编号: 344087
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1CCC(CNC(=O)OCCC)(O)CCC1
• Canonical SMILES: CCCOC(=O)NCC1(O)CCCN(CC1)C(=O)c1cnc2n1cccc2
• InChI: InChI=1S/C19H26N4O4/c1-2-12-27-18(25)21-14-19(26)7-5-9-22(11-8-19)17(24)15-13-20-16-6-3-4-10-23(15)16/h3-4,6,10,13,26H,2,5,7-9,11-12,14H2,1H3,(H,21,25)
• InChIKey: GAYSKAIWZIUCNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl N-[(4-hydroxy-1-{imidazo[1,2-a]pyridine-3-carbonyl}azepan-4-yl)methyl]carbamate
• IUPAC传统名: propyl N-[(4-hydroxy-1-{imidazo[1,2-a]pyridine-3-carbonyl}azepan-4-yl)methyl]carbamate
• 别名: propyl {[4-hydroxy-1-(imidazo[1,2-a]pyridin-3-ylcarbonyl)-4-azepanyl]methyl}carbamate

理论计算性质

JChem

• Acid pKa: 13.974585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17536521
• LogD (pH = 7.4): 0.25606388
• Log P: 0.25721824
• 摩尔折射率: 101.234 cm^3
• 极化性: 38.233307 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.72
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6