5-methoxy-2-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-1-methyl-1H-indole

• ChemBase编号: 454879
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CC(C1)Oc1ccccc1OC
• InChI: InChI=1S/C21H22N2O4/c1-22-17-9-8-15(25-2)10-14(17)11-18(22)21(24)23-12-16(13-23)27-20-7-5-4-6-19(20)26-3/h4-11,16H,12-13H2,1-3H3
• InChIKey: YVVZXPGCAWWDFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-1-methyl-1H-indole
• IUPAC传统名: 5-methoxy-2-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-1-methylindole
• 别名: 5-methoxy-2-{[3-(2-methoxyphenoxy)-1-azetidinyl]carbonyl}-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7306266
• LogD (pH = 7.4): 2.7306266
• Log P: 2.7306266
• 摩尔折射率: 101.9703 cm^3
• 极化性: 40.231445 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.08
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5