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

• ChemBase编号: 577911
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NC(COCC)(C)C)C
• Canonical SMILES: CCOCC(NC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)(C)C
• InChI: InChI=1S/C20H31N3O4/c1-7-26-13-20(2,3)21-18(24)11-15-12-27-17-9-8-14(19(25)22(4)5)10-16(17)23(15)6/h8-10,15H,7,11-13H2,1-6H3,(H,21,24)
• InChIKey: PZGDOZPNYRZQEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.077556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.248565
• LogD (pH = 7.4): 1.2485666
• Log P: 1.2485666
• 摩尔折射率: 105.8748 cm^3
• 极化性: 40.11159 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.45
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7