1-methyl-2-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-1H-indole

• ChemBase编号: 777639
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C18H21N3O/c1-13-10-18(22-19-13)17-8-5-9-21(17)12-15-11-14-6-3-4-7-16(14)20(15)2/h3-4,6-7,10-11,17H,5,8-9,12H2,1-2H3
• InChIKey: XZYXZPNUZKIXKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 1-methyl-2-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}indole
• 别名: 1-methyl-2-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.19768189
• LogD (pH = 7.4): 1.9699746
• Log P: 2.763036
• 摩尔折射率: 88.1962 cm^3
• 极化性: 34.654575 Å^3
• 极化表面积: 34.2 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: 2.27
• LOG S: -2.29
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 3