3-(1H-1,3-benzodiazol-1-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one

• ChemBase编号: 532400
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1cn(c2c1cccc2)CCC(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C17H23N3O3/c21-12-17(23)7-3-9-19(11-8-17)16(22)6-10-20-13-18-14-4-1-2-5-15(14)20/h1-2,4-5,13,21,23H,3,6-12H2
• InChIKey: AWXNFSFUNXSLIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-1-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one
• IUPAC传统名: 3-(1,3-benzodiazol-1-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one
• 别名: 1-[3-(1H-benzimidazol-1-yl)propanoyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3964559
• LogD (pH = 7.4): -0.09863688
• Log P: -0.092325404
• 摩尔折射率: 86.8156 cm^3
• 极化性: 34.7758 Å^3
• 极化表面积: 78.59 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: 2
• Log P: 0.27
• LOG S: -3.06
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4