2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 418639
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)Cn1c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C18H23N3O3/c22-11-13-9-20(7-8-24-12-13)17(23)10-21-16-4-2-1-3-15(16)19-18(21)14-5-6-14/h1-4,13-14,22H,5-12H2
• InChIKey: SSOJHQPAAVAGKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(2-cyclopropyl-1,3-benzodiazol-1-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: {4-[(2-cyclopropyl-1H-benzimidazol-1-yl)acetyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.35774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20191197
• LogD (pH = 7.4): 0.63915706
• Log P: 0.64961725
• 摩尔折射率: 89.3295 cm^3
• 极化性: 35.881775 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.61
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4