4-(2-methyl-1-phenyl-1H-1,3-benzodiazole-5-carbonyl)-1,4-oxazepan-6-ol

• ChemBase编号: 698900
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(nc2c(n1c1ccccc1)ccc(C(=O)N1CC(O)COCC1)c2)C
• Canonical SMILES: OC1COCCN(C1)C(=O)c1ccc2c(c1)nc(n2c1ccccc1)C
• InChI: InChI=1S/C20H21N3O3/c1-14-21-18-11-15(20(25)22-9-10-26-13-17(24)12-22)7-8-19(18)23(14)16-5-3-2-4-6-16/h2-8,11,17,24H,9-10,12-13H2,1H3
• InChIKey: VJZPFCHSDGVBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1-phenyl-1H-1,3-benzodiazole-5-carbonyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(2-methyl-1-phenyl-1,3-benzodiazole-5-carbonyl)-1,4-oxazepan-6-ol
• 别名: 4-[(2-methyl-1-phenyl-1H-benzimidazol-5-yl)carbonyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.07838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5975618
• LogD (pH = 7.4): 1.7116731
• Log P: 1.7133603
• 摩尔折射率: 108.3116 cm^3
• 极化性: 39.30569 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.54
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2