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

• ChemBase编号: 766017
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NCc1nc(sc1)N
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NCc1csc(n1)N
• InChI: InChI=1S/C15H16N4O2S/c1-19-12-6-11(21-2)4-3-9(12)5-13(19)14(20)17-7-10-8-22-15(16)18-10/h3-6,8H,7H2,1-2H3,(H2,16,18)(H,17,20)
• InChIKey: AOVXGFQZZCMRCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.668003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4212589
• LogD (pH = 7.4): 1.4519849
• Log P: 1.452392
• 摩尔折射率: 85.8295 cm^3
• 极化性: 32.995266 Å^3
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.24
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 4