N-methyl-3-(N-methyl-1-2,3,4,9-tetrahydro-1H-carbazol-8-ylformamido)butanamide

• ChemBase编号: 661756
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c12c(C(=O)N(C(CC(=O)NC)C)C)cccc2c2c([nH]1)CCCC2
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1cccc2c1[nH]c1c2CCCC1)C)C
• InChI: InChI=1S/C19H25N3O2/c1-12(11-17(23)20-2)22(3)19(24)15-9-6-8-14-13-7-4-5-10-16(13)21-18(14)15/h6,8-9,12,21H,4-5,7,10-11H2,1-3H3,(H,20,23)
• InChIKey: RKNFQGUPQMKKJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(N-methyl-1-2,3,4,9-tetrahydro-1H-carbazol-8-ylformamido)butanamide
• IUPAC传统名: N-methyl-3-(N-methyl-1-6,7,8,9-tetrahydro-5H-carbazol-1-ylformamido)butanamide
• 别名: N-methyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide

理论计算性质

JChem

• Acid pKa: 15.472287
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1346526
• LogD (pH = 7.4): 2.1346526
• Log P: 2.1346526
• 摩尔折射率: 95.4517 cm^3
• 极化性: 37.104958 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.81
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4