N-cyclopropyl-2-[4-({[2-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 673560
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: n1c(scc1C)CCNC(=O)Nc1ccc(CC(=O)NC2CC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CC(=O)NC1CC1)NCCc1scc(n1)C
• InChI: InChI=1S/C18H22N4O2S/c1-12-11-25-17(20-12)8-9-19-18(24)22-15-4-2-13(3-5-15)10-16(23)21-14-6-7-14/h2-5,11,14H,6-10H2,1H3,(H,21,23)(H2,19,22,24)
• InChIKey: ZVTWWSBRUKEMEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-({[2-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[4-({[2-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-cyclopropyl-2-{4-[({[2-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.563271
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.445658
• LogD (pH = 7.4): 1.4459443
• Log P: 1.4459482
• 摩尔折射率: 98.171 cm^3
• 极化性: 37.025253 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.45
• LOG S: -3.05
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7