N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

• ChemBase编号: 469007
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: [nH]1c2c(c3c1cc(C(=O)N(C(c1ncccc1)COC)C)cc3)CCCC2
• Canonical SMILES: COCC(N(C(=O)c1ccc2c(c1)[nH]c1c2CCCC1)C)c1ccccn1
• InChI: InChI=1S/C22H25N3O2/c1-25(21(14-27-2)19-9-5-6-12-23-19)22(26)15-10-11-17-16-7-3-4-8-18(16)24-20(17)13-15/h5-6,9-13,21,24H,3-4,7-8,14H2,1-2H3
• InChIKey: JERQQBHQCVELFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 15.909699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3272555
• LogD (pH = 7.4): 3.3394437
• Log P: 3.3396015
• 摩尔折射率: 106.2523 cm^3
• 极化性: 41.60681 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.65
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5