3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-N-phenylbenzamide

• ChemBase编号: 496932
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1cc(C(=O)Nc2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN(C1CC1)Cc1nccn1C)Nc1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-25-13-12-23-21(25)16-26(20-10-11-20)15-17-6-5-7-18(14-17)22(27)24-19-8-3-2-4-9-19/h2-9,12-14,20H,10-11,15-16H2,1H3,(H,24,27)
• InChIKey: KQHCZOJPQGTZGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-N-phenylbenzamide
• IUPAC传统名: 3-({cyclopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-N-phenylbenzamide
• 别名: 3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-N-phenylbenzamide

理论计算性质

JChem

• Acid pKa: 14.150844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.494722
• LogD (pH = 7.4): 3.3306048
• Log P: 3.3749375
• 摩尔折射率: 109.1365 cm^3
• 极化性: 41.11676 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7