N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,2-dimethyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 671225
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c([nH]c2c1cc(C(=O)N(CC1(CO)CCOCC1)C)cc2)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1ccc2c(c1)nc([nH]2)C)C
• InChI: InChI=1S/C17H23N3O3/c1-12-18-14-4-3-13(9-15(14)19-12)16(22)20(2)10-17(11-21)5-7-23-8-6-17/h3-4,9,21H,5-8,10-11H2,1-2H3,(H,18,19)
• InChIKey: YJQNFIJBNKOXAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,2-dimethyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,2-dimethyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N,2-dimethyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.205068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08366474
• LogD (pH = 7.4): 0.19439177
• Log P: 0.19957769
• 摩尔折射率: 87.7473 cm^3
• 极化性: 34.55582 Å^3
• 极化表面积: 78.45 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: -0.6
• LOG S: -2.31
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4