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

• ChemBase编号: 396506
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(C(=O)C1(COC)CCC1)C
• Canonical SMILES: COCC1(CCC1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C17H23N3O2/c1-12-5-6-13-14(9-12)19-15(18-13)10-20(2)16(21)17(11-22-3)7-4-8-17/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,18,19)
• InChIKey: UQVSIDIKFQPJKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.739721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8851129
• LogD (pH = 7.4): 2.152204
• Log P: 2.1571174
• 摩尔折射率: 85.1777 cm^3
• 极化性: 34.15069 Å^3
• 极化表面积: 58.22 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: 2.16
• LOG S: -3.24
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5