3,4,7-trimethyl-2-[3-(morpholin-4-yl)azetidine-1-carbonyl]-1H-indole

• ChemBase编号: 860292
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CC(C1)N1CCOCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C19H25N3O2/c1-12-4-5-13(2)17-16(12)14(3)18(20-17)19(23)22-10-15(11-22)21-6-8-24-9-7-21/h4-5,15,20H,6-11H2,1-3H3
• InChIKey: QLXDWQRLQJFSSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-[3-(morpholin-4-yl)azetidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,4,7-trimethyl-2-[3-(morpholin-4-yl)azetidine-1-carbonyl]-1H-indole
• 别名: 3,4,7-trimethyl-2-{[3-(4-morpholinyl)-1-azetidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.196977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2500658
• LogD (pH = 7.4): 2.5139952
• Log P: 2.5186517
• 摩尔折射率: 95.8122 cm^3
• 极化性: 37.3179 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: 0.56
• LOG S: -2.07
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 2