propan-2-yl N-{[1-(1H-1,3-benzodiazole-5-carbonyl)-4-hydroxyazepan-4-yl]methyl}carbamate

• ChemBase编号: 712573
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C(=O)(N1CCC(CNC(=O)OC(C)C)(O)CCC1)c1cc2nc[nH]c2cc1
• Canonical SMILES: CC(OC(=O)NCC1(O)CCCN(CC1)C(=O)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C19H26N4O4/c1-13(2)27-18(25)20-11-19(26)6-3-8-23(9-7-19)17(24)14-4-5-15-16(10-14)22-12-21-15/h4-5,10,12-13,26H,3,6-9,11H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: UYUJXSCCWJRWPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl N-{[1-(1H-1,3-benzodiazole-5-carbonyl)-4-hydroxyazepan-4-yl]methyl}carbamate
• IUPAC传统名: isopropyl N-{[1-(1H-1,3-benzodiazole-5-carbonyl)-4-hydroxyazepan-4-yl]methyl}carbamate
• 别名: isopropyl {[1-(1H-benzimidazol-5-ylcarbonyl)-4-hydroxy-4-azepanyl]methyl}carbamate

理论计算性质

JChem

• Acid pKa: 11.746865
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6362247
• LogD (pH = 7.4): 0.7298296
• Log P: 0.7312243
• 摩尔折射率: 100.2834 cm^3
• 极化性: 39.545235 Å^3
• 极化表面积: 107.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.09
• LOG S: -3.32
• 极化表面积: 107.55 Å^2
• 可自由旋转的化学键: 5