N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 697160
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)Nc1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H22N4O4/c25-19-13-28-18-9-15(5-6-17(18)23-19)22-20(26)24-8-2-4-16(11-24)27-12-14-3-1-7-21-10-14/h1,3,5-7,9-10,16H,2,4,8,11-13H2,(H,22,26)(H,23,25)
• InChIKey: ZTHMMCIANDSWRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• 别名: N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.657512
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.971372
• LogD (pH = 7.4): 1.0306724
• Log P: 1.0315206
• 摩尔折射率: 104.8686 cm^3
• 极化性: 39.074436 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -1.95
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 4