N-(furan-2-ylmethyl)-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

• ChemBase编号: 570858
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N(Cc1occc1)C)cccc3
• Canonical SMILES: CN(C(=O)C1CCCc2c1[nH]c1c2cccc1)Cc1ccco1
• InChI: InChI=1S/C19H20N2O2/c1-21(12-13-6-5-11-23-13)19(22)16-9-4-8-15-14-7-2-3-10-17(14)20-18(15)16/h2-3,5-7,10-11,16,20H,4,8-9,12H2,1H3
• InChIKey: AGTHEXWAIKWMJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• 别名: N-(2-furylmethyl)-N-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): 3.0921369
• LogD (pH = 7.4): 3.0921369
• Log P: 3.0921369
• 摩尔折射率: 89.3632 cm^3
• 极化性: 35.28582 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: 2.79
• LOG S: -4.73
• 极化表面积: 49.24 Å^2
• 可自由旋转的化学键: 3