3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[2-(morpholin-4-yl)ethyl]propanamide

• ChemBase编号: 839418
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NCCN1CCOCC1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NCCN1CCOCC1)cccc2
• InChI: InChI=1S/C17H24N4O3/c22-13-16-19-14-3-1-2-4-15(14)21(16)7-5-17(23)18-6-8-20-9-11-24-12-10-20/h1-4,22H,5-13H2,(H,18,23)
• InChIKey: TYMFWOCFWDBERJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[2-(morpholin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-N-[2-(morpholin-4-yl)ethyl]propanamide
• 别名: 3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-(2-morpholin-4-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.965423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1242152
• LogD (pH = 7.4): -0.30758038
• Log P: -0.27912968
• 摩尔折射率: 90.6046 cm^3
• 极化性: 36.373142 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.73
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7