N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 396243
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c2c(n(c1)C)ccc(C(=O)NCC1(COCC)CCC1)c2
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C17H23N3O2/c1-3-22-11-17(7-4-8-17)10-18-16(21)13-5-6-15-14(9-13)19-12-20(15)2/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H,18,21)
• InChIKey: DITLWJQZYIIQMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.650725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8063824
• LogD (pH = 7.4): 1.8787767
• Log P: 1.8798065
• 摩尔折射率: 86.0559 cm^3
• 极化性: 33.934372 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.72
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6