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

• ChemBase编号: 534098
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C19H19N3O2/c1-21-17-7-6-15(24-2)9-13(17)10-18(21)19(23)22-11-14(12-22)16-5-3-4-8-20-16/h3-10,14H,11-12H2,1-2H3
• InChIKey: BZXCPSMSIGNIGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9291102
• LogD (pH = 7.4): 1.9616513
• Log P: 1.9620837
• 摩尔折射率: 91.9745 cm^3
• 极化性: 36.141987 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 0.34
• LOG S: -1.84
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3