N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3,5,6-tetramethylbenzamide

• ChemBase编号: 723217
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCC1(CC1)Cn1cncc1
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C19H25N3O/c1-13-9-14(2)16(4)17(15(13)3)18(23)21-10-19(5-6-19)11-22-8-7-20-12-22/h7-9,12H,5-6,10-11H2,1-4H3,(H,21,23)
• InChIKey: LXIJGKIYRXMGLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3,5,6-tetramethylbenzamide
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3,5,6-tetramethylbenzamide
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3,5,6-tetramethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.76697
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0437424
• LogD (pH = 7.4): 3.507993
• Log P: 3.5760837
• 摩尔折射率: 93.9609 cm^3
• 极化性: 35.10481 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.88
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5