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

• ChemBase编号: 494869
• 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)N(CC)CCC)C
• Canonical SMILES: CCCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N1CCOCC1)CC
• InChI: InChI=1S/C21H31N3O4/c1-4-8-23(5-2)20(25)14-17-15-28-19-7-6-16(13-18(19)22(17)3)21(26)24-9-11-27-12-10-24/h6-7,13,17H,4-5,8-12,14-15H2,1-3H3
• InChIKey: RVWKAEBHNHXQSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4828947
• LogD (pH = 7.4): 1.4828963
• Log P: 1.4828963
• 摩尔折射率: 109.0181 cm^3
• 极化性: 41.226933 Å^3
• 极化表面积: 62.32 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: 4
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.51
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6