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

• ChemBase编号: 435566
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NCCCc1sc(nn1)N
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NCCCc1nnc(s1)N
• InChI: InChI=1S/C16H19N5O2S/c1-21-12-9-11(23-2)6-5-10(12)8-13(21)15(22)18-7-3-4-14-19-20-16(17)24-14/h5-6,8-9H,3-4,7H2,1-2H3,(H2,17,20)(H,18,22)
• InChIKey: MQUOHMDSARGGCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 95.2559 cm^3
• 极化性: 35.828983 Å^3
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.172699
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0860096
• LogD (pH = 7.4): 1.0860137
• Log P: 1.0860138

Provided by Chembridge

• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.17