3-[2-({1-[3-(2-oxoimidazolidin-1-yl)phenyl]piperidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 769645
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)NCC1)c1cc(N2CCC(CC2)NCCN2C(=O)OCC2)ccc1
• Canonical SMILES: O=C1OCCN1CCNC1CCN(CC1)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C19H27N5O3/c25-18-21-7-11-24(18)17-3-1-2-16(14-17)22-8-4-15(5-9-22)20-6-10-23-12-13-27-19(23)26/h1-3,14-15,20H,4-13H2,(H,21,25)
• InChIKey: XVHHWSAEJOTNGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({1-[3-(2-oxoimidazolidin-1-yl)phenyl]piperidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-({1-[3-(2-oxoimidazolidin-1-yl)phenyl]piperidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-({1-[3-(2-oxo-1-imidazolidinyl)phenyl]-4-piperidinyl}amino)ethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.585083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9507253
• LogD (pH = 7.4): -1.9381204
• Log P: 0.23873495
• 摩尔折射率: 102.1712 cm^3
• 极化性: 39.012638 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.27
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6