N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-hydroxyethyl)-N-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 714452
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)N(Cc1cc3c(non3)cc1)C)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C18H17N5O3/c1-22(10-12-2-4-14-15(8-12)21-26-20-14)18(25)13-3-5-17-16(9-13)19-11-23(17)6-7-24/h2-5,8-9,11,24H,6-7,10H2,1H3
• InChIKey: LBIOWLLCTJLLQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-hydroxyethyl)-N-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-hydroxyethyl)-N-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-hydroxyethyl)-N-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.456239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1010157
• LogD (pH = 7.4): 1.164673
• Log P: 1.1655663
• 摩尔折射率: 95.7187 cm^3
• 极化性: 37.615124 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -3.29
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5