5-methoxy-1-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1H-indole-2-carboxamide

• ChemBase编号: 418098
• 分子式: C16H18N4O2S2
• 平均质量: 362.46972
• 单一同位素质量: 362.08711784
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C16H18N4O2S2/c1-10-18-19-16(24-10)23-7-6-17-15(21)14-9-11-8-12(22-3)4-5-13(11)20(14)2/h4-5,8-9H,6-7H2,1-3H3,(H,17,21)
• InChIKey: RHEWCDBTJKONBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.979647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.884941
• LogD (pH = 7.4): 1.8849435
• Log P: 1.8849435
• 摩尔折射率: 98.6533 cm^3
• 极化性: 37.690273 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.73
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6