3-[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one

• ChemBase编号: 574185
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C18H24N2O3S/c1-12-2-3-15-13(10-12)11-16(24-15)17(21)19-6-4-14(5-7-19)20-8-9-23-18(20)22/h11-12,14H,2-10H2,1H3
• InChIKey: NIHSZYZUNNLTDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• 别名: 3-{1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)carbonyl]-4-piperidinyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.757299
• LogD (pH = 7.4): 2.757299
• Log P: 2.757299
• 摩尔折射率: 93.1655 cm^3
• 极化性: 35.379894 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.82
• LOG S: -4.15
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2