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

• ChemBase编号: 369409
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(CC(=C)C)C)C
• Canonical SMILES: CC(=C)CN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)C
• InChI: InChI=1S/C19H27N3O3/c1-13(2)11-21(5)18(23)10-15-12-25-17-8-7-14(19(24)20(3)4)9-16(17)22(15)6/h7-9,15H,1,10-12H2,2-6H3
• InChIKey: LXLOYMBYYCMCIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4398679
• LogD (pH = 7.4): 1.4398696
• Log P: 1.4398696
• 摩尔折射率: 99.3671 cm^3
• 极化性: 37.31897 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.47
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5