2-{4-[2-(9-methyl-9H-carbazol-3-yl)acetyl]morpholin-3-yl}acetic acid

• ChemBase编号: 534735
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: n1(c2c(c3c1cccc3)cc(CC(=O)N1C(CC(=O)O)COCC1)cc2)C
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)Cc1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C21H22N2O4/c1-22-18-5-3-2-4-16(18)17-10-14(6-7-19(17)22)11-20(24)23-8-9-27-13-15(23)12-21(25)26/h2-7,10,15H,8-9,11-13H2,1H3,(H,25,26)
• InChIKey: UWUFSMTXGNCGJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(9-methyl-9H-carbazol-3-yl)acetyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[2-(9-methylcarbazol-3-yl)acetyl]morpholin-3-yl}acetic acid
• 别名: {4-[(9-methyl-9H-carbazol-3-yl)acetyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.4968777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1060404
• LogD (pH = 7.4): -0.66252255
• Log P: 2.1489823
• 摩尔折射率: 100.8208 cm^3
• 极化性: 41.20277 Å^3
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -5.42
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 4