N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(pyridin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 503881
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(c2cc(NC(=O)N3CCC(CC3)c3ccncc3)ccc2OCC1=O)C
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Nc1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C20H22N4O3/c1-23-17-12-16(2-3-18(17)27-13-19(23)25)22-20(26)24-10-6-15(7-11-24)14-4-8-21-9-5-14/h2-5,8-9,12,15H,6-7,10-11,13H2,1H3,(H,22,26)
• InChIKey: PJOYALQTJDOMKN-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-6-yl)-4-(pyridin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)-4-(pyridin-4-yl)piperidine-1-carboxamide
• 别名: N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-pyridin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.694208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9085723
• LogD (pH = 7.4): 1.0219976
• Log P: 1.0237137
• 摩尔折射率: 101.9028 cm^3
• 极化性: 38.359016 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.66
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2