N-(4-fluoro-3-{[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)carbamoyl]amino}phenyl)acetamide

• ChemBase编号: 691065
• 分子式: C18H21FN4O2S
• 平均质量: 376.4483432
• 单一同位素质量: 376.13692515
• SMILES: n1c(sc2c1CCCC2)CN(C(=O)Nc1cc(NC(=O)C)ccc1F)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)NC(=O)N(Cc1nc2c(s1)CCCC2)C)F
• InChI: InChI=1S/C18H21FN4O2S/c1-11(24)20-12-7-8-13(19)15(9-12)22-18(25)23(2)10-17-21-14-5-3-4-6-16(14)26-17/h7-9H,3-6,10H2,1-2H3,(H,20,24)(H,22,25)
• InChIKey: RCRNXVOJAFDJHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.297061
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6198108
• LogD (pH = 7.4): 2.6201596
• Log P: 2.620217
• 摩尔折射率: 100.615 cm^3
• 极化性: 36.669003 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.86
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4