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

• ChemBase编号: 771986
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccc2OCC1CC(=O)NCCCCC)C
• Canonical SMILES: CCCCCNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H31N3O4/c1-3-4-5-8-22-20(25)14-17-15-28-19-7-6-16(13-18(19)23(17)2)21(26)24-9-11-27-12-10-24/h6-7,13,17H,3-5,8-12,14-15H2,1-2H3,(H,22,25)
• InChIKey: VVJZSJOQVKQSQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.402303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7915481
• LogD (pH = 7.4): 1.7915497
• Log P: 1.7915497
• 摩尔折射率: 108.5748 cm^3
• 极化性: 41.226933 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.71
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7