3-[1-(5-methoxy-1-methyl-1H-indole-2-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one

• ChemBase编号: 472785
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C19H23N3O4/c1-20-16-4-3-15(25-2)11-13(16)12-17(20)18(23)21-7-5-14(6-8-21)22-9-10-26-19(22)24/h3-4,11-12,14H,5-10H2,1-2H3
• InChIKey: GUWYCGJGDFDUQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-methoxy-1-methyl-1H-indole-2-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[1-(5-methoxy-1-methylindole-2-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• 别名: 3-{1-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0574727
• LogD (pH = 7.4): 1.0574728
• Log P: 1.0574728
• 摩尔折射率: 96.6306 cm^3
• 极化性: 37.83439 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.28
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3