4-{[1-(1-methyl-1H-indole-6-carbonyl)azetidin-3-yl]oxy}benzoic acid

• ChemBase编号: 344745
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: N1(C(=O)c2cc3n(ccc3cc2)C)CC(C1)Oc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)N1CC(C1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H18N2O4/c1-21-9-8-13-2-3-15(10-18(13)21)19(23)22-11-17(12-22)26-16-6-4-14(5-7-16)20(24)25/h2-10,17H,11-12H2,1H3,(H,24,25)
• InChIKey: SDDLSBOIYLOOSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(1-methyl-1H-indole-6-carbonyl)azetidin-3-yl]oxy}benzoic acid
• IUPAC传统名: 4-{[1-(1-methylindole-6-carbonyl)azetidin-3-yl]oxy}benzoic acid
• 别名: 4-({1-[(1-methyl-1H-indol-6-yl)carbonyl]-3-azetidinyl}oxy)benzoic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 4.3546104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6099381
• LogD (pH = 7.4): -0.13902013
• Log P: 2.783551
• 摩尔折射率: 96.4226 cm^3
• 极化性: 37.51419 Å^3
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.35
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 4