2-[(2-methoxyethyl)amino]-4-(4-oxo-2,3,4,9-tetrahydro-1H-carbazol-9-yl)benzamide

• ChemBase编号: 6167
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: O=C(N)c1ccc(cc1NCCOC)n1c2ccccc2c2c1CCCC2=O
• Canonical SMILES: COCCNc1cc(ccc1C(=O)N)n1c2ccccc2c2c1CCCC2=O
• InChI: InChI=1S/C22H23N3O3/c1-28-12-11-24-17-13-14(9-10-15(17)22(23)27)25-18-6-3-2-5-16(18)21-19(25)7-4-8-20(21)26/h2-3,5-6,9-10,13,24H,4,7-8,11-12H2,1H3,(H2,23,27)
• InChIKey: XQKFKSJUBJPOLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxyethyl)amino]-4-(4-oxo-2,3,4,9-tetrahydro-1H-carbazol-9-yl)benzamide
• IUPAC传统名: 2-[(2-methoxyethyl)amino]-4-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)benzamide
• 别名: 2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide

登记号

• PubChem SID: 99445028; 160969592
• PubChem CID: 24812721

理论计算性质

JChem

• Acid pKa: 15.320055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8858377
• LogD (pH = 7.4): 1.8860967
• Log P: 1.8861
• 摩尔折射率: 120.754 cm^3
• 极化性: 42.69531 Å^3
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.09
• LOG S: -4.44
• 溶解度: 1.36e-02 g/l

详细说明

DrugBank - DB08557

Drug information: experimental