2-(3-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-2-methyl-1H-indol-1-yl)acetamide

• ChemBase编号: 794882
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(n(c2c1cccc2)CC(=O)N)C)CN1C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1c2ccccc2n(c1C)CC(=O)N
• InChI: InChI=1S/C22H25N3O2/c1-15-19(18-8-3-4-9-21(18)25(15)14-22(23)26)13-24-11-10-20(24)16-6-5-7-17(12-16)27-2/h3-9,12,20H,10-11,13-14H2,1-2H3,(H2,23,26)
• InChIKey: QCTOJESSHGNKFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-2-methyl-1H-indol-1-yl)acetamide
• IUPAC传统名: 2-(3-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-2-methylindol-1-yl)acetamide
• 别名: 2-(3-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-2-methyl-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.141474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3507473
• LogD (pH = 7.4): 1.3741801
• Log P: 2.6226864
• 摩尔折射率: 107.2828 cm^3
• 极化性: 42.4836 Å^3
• 极化表面积: 60.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.65
• 极化表面积: 60.49 Å^2
• 可自由旋转的化学键: 6