2,4-difluoro-3-methoxy-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)benzamide

• ChemBase编号: 595196
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: c1(c(c(c(cc1)F)OC)F)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C17H19F2N3O2/c1-11-20-7-8-22(11)10-17(5-6-17)9-21-16(23)12-3-4-13(18)15(24-2)14(12)19/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,21,23)
• InChIKey: NKSDURKZZQYXES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-difluoro-3-methoxy-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)benzamide
• IUPAC传统名: 2,4-difluoro-3-methoxy-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)benzamide
• 别名: 2,4-difluoro-3-methoxy-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.806211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7608419
• LogD (pH = 7.4): 1.5298357
• Log P: 1.7731954
• 摩尔折射率: 85.1328 cm^3
• 极化性: 31.781914 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 1.11
• LOG S: -2.59
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6