N,N-dimethyl-2-{1H,3H,4H,5H-thiopyrano[4,3-b]indol-8-ylformamido}propanamide

• ChemBase编号: 716192
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c12c([nH]c3c1cc(C(=O)NC(C(=O)N(C)C)C)cc3)CCSC2
• Canonical SMILES: O=C(C(NC(=O)c1ccc2c(c1)c1CSCCc1[nH]2)C)N(C)C
• InChI: InChI=1S/C17H21N3O2S/c1-10(17(22)20(2)3)18-16(21)11-4-5-14-12(8-11)13-9-23-7-6-15(13)19-14/h4-5,8,10,19H,6-7,9H2,1-3H3,(H,18,21)
• InChIKey: UTIFVYNWQDGZAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{1H,3H,4H,5H-thiopyrano[4,3-b]indol-8-ylformamido}propanamide
• IUPAC传统名: N,N-dimethyl-2-{1H,3H,4H,5H-thiopyrano[4,3-b]indol-8-ylformamido}propanamide
• 别名: N-[2-(dimethylamino)-1-methyl-2-oxoethyl]-1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.892791
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3319203
• LogD (pH = 7.4): 1.3319203
• Log P: 1.3319203
• 摩尔折射率: 94.1559 cm^3
• 极化性: 36.552666 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.68
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3