N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 388667
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(C(CNC(=O)CSc2ncccc2)c2ccncc2)CCOCC1
• Canonical SMILES: O=C(NCC(c1ccncc1)N1CCOCC1)CSc1ccccn1
• InChI: InChI=1S/C18H22N4O2S/c23-17(14-25-18-3-1-2-6-20-18)21-13-16(15-4-7-19-8-5-15)22-9-11-24-12-10-22/h1-8,16H,9-14H2,(H,21,23)
• InChIKey: QTTRTCZMCZLLFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-2-(pyridin-2-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.962269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6827761
• LogD (pH = 7.4): 0.92424303
• Log P: 0.92834276
• 摩尔折射率: 99.1441 cm^3
• 极化性: 38.615597 Å^3
• 极化表面积: 67.35 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: -0.25
• LOG S: -1.61
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7