3,4,7-trimethyl-2-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 587193
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C(=O)N2C(c3noc(c3)C)CCCC2)c(c2c([nH]1)c(ccc2C)C)C
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C21H25N3O2/c1-12-8-9-13(2)19-18(12)15(4)20(22-19)21(25)24-10-6-5-7-17(24)16-11-14(3)26-23-16/h8-9,11,17,22H,5-7,10H2,1-4H3
• InChIKey: MBPNLQBBTGVPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,4,7-trimethyl-2-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-1H-indole
• 别名: 3,4,7-trimethyl-2-{[2-(5-methyl-3-isoxazolyl)-1-piperidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.186127
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2626386
• LogD (pH = 7.4): 4.2626395
• Log P: 4.2626395
• 摩尔折射率: 103.5868 cm^3
• 极化性: 39.4781 Å^3
• 极化表面积: 62.13 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: 2.26
• LOG S: -3.69
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2