3,5,7-trimethyl-2-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1H-indole

• ChemBase编号: 773887
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CC(C1)Oc1c(C)cccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C22H24N2O2/c1-13-9-15(3)20-18(10-13)16(4)21(23-20)22(25)24-11-17(12-24)26-19-8-6-5-7-14(19)2/h5-10,17,23H,11-12H2,1-4H3
• InChIKey: MCZFZIRRBWQVIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-2-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,5,7-trimethyl-2-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1H-indole
• 别名: 3,5,7-trimethyl-2-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.049941
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.8759785
• LogD (pH = 7.4): 4.8759785
• Log P: 4.8759785
• 摩尔折射率: 104.312 cm^3
• 极化性: 40.51904 Å^3
• 极化表面积: 45.33 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: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.41
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3