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

• ChemBase编号: 415683
• 分子式: C18H20ClN3O
• 平均质量: 329.8239
• 单一同位素质量: 329.12948996
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1C(c2noc(c2)C)CCC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)CN1CCCC1c1noc(c1)C
• InChI: InChI=1S/C18H20ClN3O/c1-11-8-16(21-23-11)18-4-3-7-22(18)10-17-12(2)14-9-13(19)5-6-15(14)20-17/h5-6,8-9,18,20H,3-4,7,10H2,1-2H3
• InChIKey: UZJUFRIKYZQDPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.6516
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.18749
• LogD (pH = 7.4): 3.759757
• Log P: 4.038677
• 摩尔折射率: 93.3791 cm^3
• 极化性: 36.496464 Å^3
• 极化表面积: 45.06 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: 3.11
• LOG S: -3.25
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 3