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

• ChemBase编号: 634254
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CC(C1)c1cnccc1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C19H19N3O2/c1-12-16-8-15(24-2)5-6-17(16)21-18(12)19(23)22-10-14(11-22)13-4-3-7-20-9-13/h3-9,14,21H,10-11H2,1-2H3
• InChIKey: MAMZHIFUHZAPRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.791852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8450191
• LogD (pH = 7.4): 1.9284371
• Log P: 1.9296414
• 摩尔折射率: 92.6491 cm^3
• 极化性: 36.144955 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 0.4
• LOG S: -0.58
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3