N-(1,3-benzothiazol-2-ylmethyl)-N'-(2-fluoro-5-methylphenyl)butanediamide

• ChemBase编号: 749987
• 分子式: C19H18FN3O2S
• 平均质量: 371.4285232
• 单一同位素质量: 371.11037605
• SMILES: n1c(sc2c1cccc2)CNC(=O)CCC(=O)Nc1c(ccc(c1)C)F
• Canonical SMILES: O=C(NCc1nc2c(s1)cccc2)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C19H18FN3O2S/c1-12-6-7-13(20)15(10-12)22-18(25)9-8-17(24)21-11-19-23-14-4-2-3-5-16(14)26-19/h2-7,10H,8-9,11H2,1H3,(H,21,24)(H,22,25)
• InChIKey: RABDNXVIWOAXID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-N'-(2-fluoro-5-methylphenyl)butanediamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-N'-(2-fluoro-5-methylphenyl)succinamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-N'-(2-fluoro-5-methylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 11.9190445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0464897
• LogD (pH = 7.4): 3.046528
• Log P: 3.0465412
• 摩尔折射率: 98.8011 cm^3
• 极化性: 38.26366 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.63
• LOG S: -4.16
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6