N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

• ChemBase编号: 572872
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)N1CCC(Oc3ncccn3)CC1)cc2)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)Nc1ccc2c(c1)OCC(=O)N2C
• InChI: InChI=1S/C19H21N5O4/c1-23-15-4-3-13(11-16(15)27-12-17(23)25)22-19(26)24-9-5-14(6-10-24)28-18-20-7-2-8-21-18/h2-4,7-8,11,14H,5-6,9-10,12H2,1H3,(H,22,26)
• InChIKey: AZAUGPCVPGEZQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1590395
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37767357
• LogD (pH = 7.4): 0.377683
• Log P: 0.37768385
• 摩尔折射率: 101.8686 cm^3
• 极化性: 38.21516 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.82
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 3