N-[4-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-2-[4-(2-methylpropyl)phenyl]propanamide

• ChemBase编号: 219119
• 分子式: C27H31N3O2S
• 平均质量: 461.61894
• 单一同位素质量: 461.21369825
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)c1nc(NC(=O)C(c2ccc(cc2)CC(C)C)C)sc1
• Canonical SMILES: COc1ccc2c(c1)c(c1csc(n1)NC(=O)C(c1ccc(cc1)CC(C)C)C)c(n2C)C
• InChI: InChI=1S/C27H31N3O2S/c1-16(2)13-19-7-9-20(10-8-19)17(3)26(31)29-27-28-23(15-33-27)25-18(4)30(5)24-12-11-21(32-6)14-22(24)25/h7-12,14-17H,13H2,1-6H3,(H,28,29,31)
• InChIKey: JGYHMEVFOSFVET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
• IUPAC传统名: N-[4-(5-methoxy-1,2-dimethylindol-3-yl)-1,3-thiazol-2-yl]-2-[4-(2-methylpropyl)phenyl]propanamide

登记号

• PubChem SID: 164275029
• PubChem CID: 16409036

理论计算性质

• Acid pKa: 10.675456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 7.018304
• LogD (pH = 7.4): 7.018088
• Log P: 7.0183067
• 摩尔折射率: 136.0512 cm^3
• 极化性: 53.952908 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds