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

• ChemBase编号: 397624
• 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(CC)CC)C
• Canonical SMILES: CCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N1CCOCC1)CC
• InChI: InChI=1S/C20H29N3O4/c1-4-22(5-2)19(24)13-16-14-27-18-7-6-15(12-17(18)21(16)3)20(25)23-8-10-26-11-9-23/h6-7,12,16H,4-5,8-11,13-14H2,1-3H3
• InChIKey: YOVTVEJDPMGAIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9603723
• LogD (pH = 7.4): 0.96037394
• Log P: 0.960374
• 摩尔折射率: 104.4941 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