2-amino-N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 357136
• 分子式: C21H23FN4OS
• 平均质量: 398.4969232
• 单一同位素质量: 398.1576606
• SMILES: n1c(sc2c1c(cc(C(=O)NCC(c1c(F)cccc1)N1CCCC1)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C21H23FN4OS/c1-13-10-14(11-18-19(13)25-21(23)28-18)20(27)24-12-17(26-8-4-5-9-26)15-6-2-3-7-16(15)22/h2-3,6-7,10-11,17H,4-5,8-9,12H2,1H3,(H2,23,25)(H,24,27)
• InChIKey: NNWHIXCPJLLGRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: 2-amino-N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4-methyl-1,3-benzothiazole-6-carboxamide
• 别名: 2-amino-N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.69191
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9229543
• LogD (pH = 7.4): 3.5741136
• Log P: 3.9079177
• 摩尔折射率: 110.378 cm^3
• 极化性: 42.43776 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.4
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5