N-(2-{[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase编号: 760698
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1c([nH]c2c1cc(C(=O)NCCNC(=O)c1cnccc1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H17N5O3/c23-10-15-21-13-4-3-11(8-14(13)22-15)16(24)19-6-7-20-17(25)12-2-1-5-18-9-12/h1-5,8-9,23H,6-7,10H2,(H,19,24)(H,20,25)(H,21,22)
• InChIKey: RYDICDWLPODDGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]formamido}ethyl)pyridine-3-carboxamide
• 别名: 2-(hydroxymethyl)-N-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.70425
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.7190427
• LogD (pH = 7.4): -0.7024045
• Log P: -0.7019982
• 摩尔折射率: 90.9937 cm^3
• 极化性: 35.16593 Å^3
• 极化表面积: 120.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.6
• LOG S: -2.47
• 极化表面积: 120.0 Å^2
• 可自由旋转的化学键: 6