3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 540177
• 分子式: C18H29N3O5
• 平均质量: 367.43996
• 单一同位素质量: 367.21072104
• SMILES: C1(=O)N(CC(=O)N2CCC(CC2)CCC(=O)NCC2OCCC2)CCO1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C18H29N3O5/c22-16(19-12-15-2-1-10-25-15)4-3-14-5-7-20(8-6-14)17(23)13-21-9-11-26-18(21)24/h14-15H,1-13H2,(H,19,22)
• InChIKey: PVEGBVMVRFRFNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.725748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47517407
• LogD (pH = 7.4): -0.47517392
• Log P: -0.4751739
• 摩尔折射率: 94.1457 cm^3
• 极化性: 36.813442 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.17
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7