N-cyclopropyl-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 319551
• 分子式: C19H20FN3OS
• 平均质量: 357.4450032
• 单一同位素质量: 357.1311115
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N(C1CC1)Cc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)CCc1[nH]c2c(n1)cc(cc2)F)C1CC1
• InChI: InChI=1S/C19H20FN3OS/c1-12-2-6-15(25-12)11-23(14-4-5-14)19(24)9-8-18-21-16-7-3-13(20)10-17(16)22-18/h2-3,6-7,10,14H,4-5,8-9,11H2,1H3,(H,21,22)
• InChIKey: LBZBVWYPWDQGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: N-cyclopropyl-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• 别名: N-cyclopropyl-3-(5-fluoro-1H-benzimidazol-2-yl)-N-[(5-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.900875
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5021424
• LogD (pH = 7.4): 3.7352445
• Log P: 3.7393227
• 摩尔折射率: 95.9045 cm^3
• 极化性: 37.67404 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.64
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6