2-(morpholin-3-yl)-N-(1-oxo-2,3,4,9-tetrahydro-1H-carbazol-7-yl)acetamide

• ChemBase编号: 633043
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c12[nH]c3c(c1CCCC2=O)ccc(c3)NC(=O)CC1NCCOC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]c1c2CCCC1=O)CC1COCCN1
• InChI: InChI=1S/C18H21N3O3/c22-16-3-1-2-14-13-5-4-11(8-15(13)21-18(14)16)20-17(23)9-12-10-24-7-6-19-12/h4-5,8,12,19,21H,1-3,6-7,9-10H2,(H,20,23)
• InChIKey: QRAJTYUAIDTXLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-3-yl)-N-(1-oxo-2,3,4,9-tetrahydro-1H-carbazol-7-yl)acetamide
• IUPAC传统名: 2-(morpholin-3-yl)-N-(8-oxo-5,6,7,9-tetrahydrocarbazol-2-yl)acetamide
• 别名: 2-(3-morpholinyl)-N-(1-oxo-2,3,4,9-tetrahydro-1H-carbazol-7-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.143914
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1641437
• LogD (pH = 7.4): 0.5523357
• Log P: 1.124328
• 摩尔折射率: 91.7321 cm^3
• 极化性: 35.959217 Å^3
• 极化表面积: 83.22 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: 4
• 质子供体: 3
• Log P: -0.07
• LOG S: -2.84
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 3