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

• ChemBase编号: 405263
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C22H24N2O3/c1-13-9-10-14(2)20-19(13)15(3)21(23-20)22(25)24-11-16(12-24)27-18-8-6-5-7-17(18)26-4/h5-10,16,23H,11-12H2,1-4H3
• InChIKey: CIJFXJPMYQKIJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.194126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.204886
• LogD (pH = 7.4): 4.204886
• Log P: 4.204886
• 摩尔折射率: 105.734 cm^3
• 极化性: 41.253994 Å^3
• 极化表面积: 54.56 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.98
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4