N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 587948
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)C1(COC)CCC1)C
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H23N3O3/c1-19-13-6-5-12(9-14(13)20(2)16(19)22)10-18-15(21)17(11-23-3)7-4-8-17/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,18,21)
• InChIKey: SMTYCCRUCASBHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.212551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3227577
• LogD (pH = 7.4): 1.3227577
• Log P: 1.3227577
• 摩尔折射率: 87.1709 cm^3
• 极化性: 33.36253 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.67
• 极化表面积: 65.26 Å^2
• 可自由旋转的化学键: 5