3-{[ethyl(oxan-4-yl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 647167
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(C1CCOCC1)CC)C
• Canonical SMILES: CCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)C1CCOCC1
• InChI: InChI=1S/C21H31N3O4/c1-5-24(16-8-10-27-11-9-16)20(25)13-17-14-28-19-7-6-15(21(26)22(2)3)12-18(19)23(17)4/h6-7,12,16-17H,5,8-11,13-14H2,1-4H3
• InChIKey: PWCFVRMDOMCMIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl(oxan-4-yl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[ethyl(oxan-4-yl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[ethyl(tetrahydro-2H-pyran-4-yl)amino]-2-oxoethyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7832504
• LogD (pH = 7.4): 0.78325254
• Log P: 0.7832526
• 摩尔折射率: 109.1465 cm^3
• 极化性: 41.22703 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: 0.19
• LOG S: -3.51
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5