N-methyl-N-[(5-methylfuran-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

• ChemBase编号: 447232
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N(Cc1oc(cc1)C)C)cccc3
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)C1CCCc2c1[nH]c1c2cccc1)C
• InChI: InChI=1S/C20H22N2O2/c1-13-10-11-14(24-13)12-22(2)20(23)17-8-5-7-16-15-6-3-4-9-18(15)21-19(16)17/h3-4,6,9-11,17,21H,5,7-8,12H2,1-2H3
• InChIKey: SYPQLFXMRYIWSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• 别名: N-methyl-N-[(5-methyl-2-furyl)methyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 16.66606
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.2916982
• LogD (pH = 7.4): 3.2916982
• Log P: 3.2916982
• 摩尔折射率: 94.5129 cm^3
• 极化性: 37.052982 Å^3
• 极化表面积: 49.24 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: 1
• Log P: 3.29
• LOG S: -5.53
• 极化表面积: 49.24 Å^2
• 可自由旋转的化学键: 3