2-{2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 609114
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: c1(c(nc(s1)CCNC(=O)c1n(c2c(c1)cc(cc2)OC)C)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C18H19N3O4S/c1-10-16(18(23)24)26-15(20-10)6-7-19-17(22)14-9-11-8-12(25-3)4-5-13(11)21(14)2/h4-5,8-9H,6-7H2,1-3H3,(H,19,22)(H,23,24)
• InChIKey: BTGHRGLRXXSUDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-{2-[(5-methoxy-1-methylindol-2-yl)formamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid
• 别名: 2-(2-{[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]amino}ethyl)-4-methyl-1,3-thiazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0443726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6782774
• LogD (pH = 7.4): -1.7224017
• Log P: 1.7471677
• 摩尔折射率: 97.8362 cm^3
• 极化性: 37.848095 Å^3
• 极化表面积: 93.45 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: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.68
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6