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

• ChemBase编号: 615275
• 分子式: C17H20N4O2S2
• 平均质量: 376.4963
• 单一同位素质量: 376.1027679
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C17H20N4O2S2/c1-11-19-20-17(25-11)24-8-4-7-18-16(22)15-9-12-5-6-13(23-3)10-14(12)21(15)2/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,22)
• InChIKey: LQHMQADGAUCUAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H-indole-2-carboxamide
• IUPAC传统名: 6-methoxy-1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}indole-2-carboxamide
• 别名: 6-methoxy-1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.942306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1008081
• LogD (pH = 7.4): 2.1008108
• Log P: 2.1008108
• 摩尔折射率: 103.3647 cm^3
• 极化性: 39.527195 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.01
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7