3,4,7-trimethyl-2-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1H-indole

• ChemBase编号: 454330
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C22H24N2O2/c1-13-6-5-7-17(10-13)26-18-11-24(12-18)22(25)21-16(4)19-14(2)8-9-15(3)20(19)23-21/h5-10,18,23H,11-12H2,1-4H3
• InChIKey: JHSRTFLIOXMRQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,4,7-trimethyl-2-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1H-indole
• 别名: 3,4,7-trimethyl-2-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.194126
• 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: 40.518543 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