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

• ChemBase编号: 678076
• 分子式: C19H19FN4OS
• 平均质量: 370.4437632
• 单一同位素质量: 370.12636047
• SMILES: c1(c(nns1)C)CN(Cc1cc(C(=O)Nc2cc(F)ccc2)ccc1)C
• Canonical SMILES: CN(Cc1snnc1C)Cc1cccc(c1)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C19H19FN4OS/c1-13-18(26-23-22-13)12-24(2)11-14-5-3-6-15(9-14)19(25)21-17-8-4-7-16(20)10-17/h3-10H,11-12H2,1-2H3,(H,21,25)
• InChIKey: MLVGXDFXUXMCOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3854885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7295642
• LogD (pH = 7.4): 3.679887
• Log P: 3.7262497
• 摩尔折射率: 103.6368 cm^3
• 极化性: 37.9384 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.28
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6