3-[2-({1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 613652
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c1(nnc(s1)C)c1cc(N2CCC(CC2)NCCN2C(=O)OCC2)ccc1
• Canonical SMILES: O=C1OCCN1CCNC1CCN(CC1)c1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H25N5O2S/c1-14-21-22-18(27-14)15-3-2-4-17(13-15)23-8-5-16(6-9-23)20-7-10-24-11-12-26-19(24)25/h2-4,13,16,20H,5-12H2,1H3
• InChIKey: XHJZSTCFLCGXED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-({1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-({1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinyl}amino)ethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8505647
• LogD (pH = 7.4): -0.8356519
• Log P: 1.341234
• 摩尔折射率: 117.4614 cm^3
• 极化性: 40.81842 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.5
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6