N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 444677
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: C(=O)(N(C1CC1)Cc1cc(c(cc1)O)OC)c1cc2ncn(c2cc1)CCO
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N(C1CC1)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C21H23N3O4/c1-28-20-10-14(2-7-19(20)26)12-24(16-4-5-16)21(27)15-3-6-18-17(11-15)22-13-23(18)8-9-25/h2-3,6-7,10-11,13,16,25-26H,4-5,8-9,12H2,1H3
• InChIKey: LEBAWKGAIHMXNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(2-hydroxyethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-cyclopropyl-1-(2-hydroxyethyl)-N-(4-hydroxy-3-methoxybenzyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.928435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7560009
• LogD (pH = 7.4): 1.8177129
• Log P: 1.8198715
• 摩尔折射率: 105.2972 cm^3
• 极化性: 41.052658 Å^3
• 极化表面积: 87.82 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: 0.35
• LOG S: -3.59
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 7