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

• ChemBase编号: 841620
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NCCc1c[nH]cn1)cccc2
• InChI: InChI=1S/C16H19N5O2/c22-10-15-20-13-3-1-2-4-14(13)21(15)8-6-16(23)18-7-5-12-9-17-11-19-12/h1-4,9,11,22H,5-8,10H2,(H,17,19)(H,18,23)
• InChIKey: WDVBHDOIDNUNKP-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-(1H-imidazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-N-[2-(1H-imidazol-4-yl)ethyl]propanamide
• 别名: 3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-[2-(1H-imidazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.045686
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.99388283
• LogD (pH = 7.4): -0.20748271
• Log P: -0.15478604
• 摩尔折射率: 85.2556 cm^3
• 极化性: 33.924007 Å^3
• 极化表面积: 95.83 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: 4
• 质子供体: 3
• Log P: 0.03
• LOG S: -2.82
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 7