N-(cyclobutylmethyl)-1-(2-hydroxyethyl)-N-(oxolan-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 514554
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)N(CC1OCCC1)CC1CCC1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C20H27N3O3/c24-9-8-22-14-21-18-11-16(6-7-19(18)22)20(25)23(12-15-3-1-4-15)13-17-5-2-10-26-17/h6-7,11,14-15,17,24H,1-5,8-10,12-13H2
• InChIKey: NCFLESAHDSVWFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.456239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6703883
• LogD (pH = 7.4): 1.7339143
• Log P: 1.7348055
• 摩尔折射率: 99.827 cm^3
• 极化性: 39.349255 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 0.71
• LOG S: -2.41
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7