3,5-dimethyl-2-[3-(morpholin-4-yl)azetidine-1-carbonyl]-1H-indole

• ChemBase编号: 737793
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(C1)N1CCOCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C18H23N3O2/c1-12-3-4-16-15(9-12)13(2)17(19-16)18(22)21-10-14(11-21)20-5-7-23-8-6-20/h3-4,9,14,19H,5-8,10-11H2,1-2H3
• InChIKey: SLZOBHOZAJNAQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-[3-(morpholin-4-yl)azetidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,5-dimethyl-2-[3-(morpholin-4-yl)azetidine-1-carbonyl]-1H-indole
• 别名: 3,5-dimethyl-2-{[3-(4-morpholinyl)-1-azetidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 13.744342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7461554
• LogD (pH = 7.4): 2.0007913
• Log P: 2.0052304
• 摩尔折射率: 90.771 cm^3
• 极化性: 35.552113 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.88
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 2