N-cyclopropyl-1-(methoxymethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclobutane-1-carboxamide

• ChemBase编号: 706798
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: C(=O)(N(Cc1n(ccn1)C)C1CC1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C15H23N3O2/c1-17-9-8-16-13(17)10-18(12-4-5-12)14(19)15(11-20-2)6-3-7-15/h8-9,12H,3-7,10-11H2,1-2H3
• InChIKey: APQDOIDBVOIEDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(methoxymethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclobutane-1-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(methoxymethyl)-N-[(1-methylimidazol-2-yl)methyl]cyclobutane-1-carboxamide
• 别名: N-cyclopropyl-1-(methoxymethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3796349
• LogD (pH = 7.4): 0.9105484
• Log P: 0.9282085
• 摩尔折射率: 76.2887 cm^3
• 极化性: 29.615551 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 0.44
• LOG S: -1.6
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6