3-[1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one

• ChemBase编号: 856236
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: O=C1OCCN1C1CCN(CC1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C20H25N3O3/c1-12-4-5-13(2)17-16(12)14(3)18(21-17)19(24)22-8-6-15(7-9-22)23-10-11-26-20(23)25/h4-5,15,21H,6-11H2,1-3H3
• InChIKey: TYFSOSHVYYTMST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• 别名: 3-{1-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.201222
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.531732
• LogD (pH = 7.4): 2.531732
• Log P: 2.531732
• 摩尔折射率: 100.3943 cm^3
• 极化性: 38.83666 Å^3
• 极化表面积: 65.64 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: 1.26
• LOG S: -2.87
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2