2,3-dimethyl-7-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}-1H-indole

• ChemBase编号: 522221
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CC(N2CCOCC2)C1
• Canonical SMILES: Cc1c(C)[nH]c2c1cccc2CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C18H25N3O/c1-13-14(2)19-18-15(4-3-5-17(13)18)10-20-11-16(12-20)21-6-8-22-9-7-21/h3-5,16,19H,6-12H2,1-2H3
• InChIKey: GQIDXXRDICDTQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 2,3-dimethyl-7-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}-1H-indole
• 别名: 2,3-dimethyl-7-[(3-morpholin-4-ylazetidin-1-yl)methyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 17.269539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.040083505
• LogD (pH = 7.4): 1.7226592
• Log P: 2.4147735
• 摩尔折射率: 90.6729 cm^3
• 极化性: 36.12006 Å^3
• 极化表面积: 31.5 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: 1.04
• LOG S: -1.26
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 3