N-(2,4-difluorophenyl)-4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)benzamide

• ChemBase编号: 416048
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: c1(nnc(o1)C)CN(Cc1ccc(C(=O)Nc2c(cc(cc2)F)F)cc1)C
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1ccc(cc1)C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C19H18F2N4O2/c1-12-23-24-18(27-12)11-25(2)10-13-3-5-14(6-4-13)19(26)22-17-8-7-15(20)9-16(17)21/h3-9H,10-11H2,1-2H3,(H,22,26)
• InChIKey: CIUPYZDWINDCHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)benzamide
• IUPAC传统名: N-(2,4-difluorophenyl)-4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)benzamide
• 别名: N-(2,4-difluorophenyl)-4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.169432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3788407
• LogD (pH = 7.4): 2.1647656
• Log P: 2.1940753
• 摩尔折射率: 99.8729 cm^3
• 极化性: 35.861324 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.65
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6