2-(dimethylamino)-2-(3-fluorophenyl)-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)acetamide

• ChemBase编号: 735855
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCC1(CC1)Cn1ccnc1C)C
• InChI: InChI=1S/C19H25FN4O/c1-14-21-9-10-24(14)13-19(7-8-19)12-22-18(25)17(23(2)3)15-5-4-6-16(20)11-15/h4-6,9-11,17H,7-8,12-13H2,1-3H3,(H,22,25)
• InChIKey: CKXSCXTUFOFKTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.726616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.66909933
• LogD (pH = 7.4): 1.3979732
• Log P: 1.7619182
• 摩尔折射率: 95.5696 cm^3
• 极化性: 36.73541 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: 1.37
• LOG S: -2.88
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7