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

• ChemBase编号: 744559
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(C(=O)N2C(CC2)c2cc(OC)ccc2)[nH]c2c(c1C)cc(cc2)OC
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C21H22N2O3/c1-13-17-12-16(26-3)7-8-18(17)22-20(13)21(24)23-10-9-19(23)14-5-4-6-15(11-14)25-2/h4-8,11-12,19,22H,9-10H2,1-3H3
• InChIKey: XBTZETWFGHVBIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.780469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1607552
• LogD (pH = 7.4): 3.1607552
• Log P: 3.1607552
• 摩尔折射率: 101.0406 cm^3
• 极化性: 39.560593 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: 1.82
• LOG S: -3.31
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4