N-(1,3-dihydroxypropan-2-yl)-2-[4-methyl-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamide

• ChemBase编号: 708126
• 分子式: C19H27N3O6
• 平均质量: 393.43418
• 单一同位素质量: 393.1899856
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccc2OCC1CC(=O)NC(CO)CO)C
• Canonical SMILES: OCC(NC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N1CCOCC1)CO
• InChI: InChI=1S/C19H27N3O6/c1-21-15(9-18(25)20-14(10-23)11-24)12-28-17-3-2-13(8-16(17)21)19(26)22-4-6-27-7-5-22/h2-3,8,14-15,23-24H,4-7,9-12H2,1H3,(H,20,25)
• InChIKey: LWXILSCQLYODLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxypropan-2-yl)-2-[4-methyl-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamide
• IUPAC传统名: N-(1,3-dihydroxypropan-2-yl)-2-[4-methyl-6-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
• 别名: N-[2-hydroxy-1-(hydroxymethyl)ethyl]-2-[4-methyl-6-(morpholin-4-ylcarbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.036713
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.2973566
• LogD (pH = 7.4): -1.2973559
• Log P: -1.2973549
• 摩尔折射率: 102.355 cm^3
• 极化性: 38.87935 Å^3
• 极化表面积: 111.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -2.06
• LOG S: -1.62
• 极化表面积: 111.57 Å^2
• 可自由旋转的化学键: 6