N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 680653
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCCc1scnc1C
• InChI: InChI=1S/C20H25N3OS/c1-12-8-13(2)20-17(9-12)16(14(3)23-20)10-19(24)21-7-5-6-18-15(4)22-11-25-18/h8-9,11,23H,5-7,10H2,1-4H3,(H,21,24)
• InChIKey: XIBBIJDEXWUTMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.715324
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7328627
• LogD (pH = 7.4): 3.7331948
• Log P: 3.7331991
• 摩尔折射率: 104.1097 cm^3
• 极化性: 40.362022 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.48
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6