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

• ChemBase编号: 675448
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccc2OCC1CC(=O)N(CCC)C)C
• Canonical SMILES: CCCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H29N3O4/c1-4-7-21(2)19(24)13-16-14-27-18-6-5-15(12-17(18)22(16)3)20(25)23-8-10-26-11-9-23/h5-6,12,16H,4,7-11,13-14H2,1-3H3
• InChIKey: MLYJHJLCZGRDGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-methyl-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-propylacetamide
• IUPAC传统名: N-methyl-2-[4-methyl-6-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]-N-propylacetamide
• 别名: N-methyl-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): 1.1260867
• LogD (pH = 7.4): 1.1260884
• Log P: 1.1260884
• 摩尔折射率: 104.2695 cm^3
• 极化性: 39.391537 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.27
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5