2-fluoro-N-methyl-5-({[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 712365
• 分子式: C18H21FN4O2S
• 平均质量: 376.4483432
• 单一同位素质量: 376.13692515
• SMILES: n1c(sc2c1CCCC2)CCNC(=O)Nc1cc(C(=O)NC)c(cc1)F
• Canonical SMILES: CNC(=O)c1cc(ccc1F)NC(=O)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H21FN4O2S/c1-20-17(24)12-10-11(6-7-13(12)19)22-18(25)21-9-8-16-23-14-4-2-3-5-15(14)26-16/h6-7,10H,2-5,8-9H2,1H3,(H,20,24)(H2,21,22,25)
• InChIKey: XVWOWJRGHVWEJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-methyl-5-({[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-fluoro-N-methyl-5-({[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}amino)benzamide
• 别名: 2-fluoro-N-methyl-5-[({[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 12.754186
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.469359
• LogD (pH = 7.4): 2.4701478
• Log P: 2.4701598
• 摩尔折射率: 99.5298 cm^3
• 极化性: 36.474285 Å^3
• 极化表面积: 83.12 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: 3
• Log P: 3.0
• LOG S: -4.51
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5