1-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 677059
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1C(c2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H25N3O2/c1-12-7-8-13(2)21-20(12)16(15(4)22-21)11-19(25)24-9-5-6-18(24)17-10-14(3)26-23-17/h7-8,10,18,22H,5-6,9,11H2,1-4H3
• InChIKey: NIQNIGKMZMYPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2,4,7-trimethyl-3-{2-[2-(5-methyl-3-isoxazolyl)-1-pyrrolidinyl]-2-oxoethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.964767
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.564374
• LogD (pH = 7.4): 3.5643752
• Log P: 3.5643752
• 摩尔折射率: 103.2682 cm^3
• 极化性: 39.684868 Å^3
• 极化表面积: 62.13 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: 3.09
• LOG S: -4.4
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3