2-({4-[3-(morpholin-4-ylmethyl)phenyl]phenyl}sulfanyl)acetamide

• ChemBase编号: 556908
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: N1(Cc2cc(c3ccc(SCC(=O)N)cc3)ccc2)CCOCC1
• Canonical SMILES: NC(=O)CSc1ccc(cc1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H22N2O2S/c20-19(22)14-24-18-6-4-16(5-7-18)17-3-1-2-15(12-17)13-21-8-10-23-11-9-21/h1-7,12H,8-11,13-14H2,(H2,20,22)
• InChIKey: YCUULSVXJMPGHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3-(morpholin-4-ylmethyl)phenyl]phenyl}sulfanyl)acetamide
• IUPAC传统名: 2-({4-[3-(morpholin-4-ylmethyl)phenyl]phenyl}sulfanyl)acetamide
• 别名: 2-{[3'-(morpholin-4-ylmethyl)biphenyl-4-yl]thio}acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.09864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62030727
• LogD (pH = 7.4): 2.115219
• Log P: 2.3312914
• 摩尔折射率: 99.6247 cm^3
• 极化性: 39.931797 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.94
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 6