N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

• ChemBase编号: 486506
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N(CCn1c(ncc1)C)C)cccc3
• Canonical SMILES: CN(C(=O)C1CCCc2c1[nH]c1c2cccc1)CCn1ccnc1C
• InChI: InChI=1S/C20H24N4O/c1-14-21-10-11-24(14)13-12-23(2)20(25)17-8-5-7-16-15-6-3-4-9-18(15)22-19(16)17/h3-4,6,9-11,17,22H,5,7-8,12-13H2,1-2H3
• InChIKey: FZBHEVONXNYPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• IUPAC传统名: N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• 别名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 16.666063
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.325719
• LogD (pH = 7.4): 2.0960615
• Log P: 2.3374088
• 摩尔折射率: 98.7409 cm^3
• 极化性: 38.84833 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 2.43
• LOG S: -5.15
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4