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

• ChemBase编号: 514506
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCC(=C)C)C
• Canonical SMILES: CC(=C)CNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C18H25N3O3/c1-12(2)10-19-17(22)9-14-11-24-16-7-6-13(18(23)20(3)4)8-15(16)21(14)5/h6-8,14H,1,9-11H2,2-5H3,(H,19,22)
• InChIKey: ADTQIFMBBZGECY-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 15.152797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2161919
• LogD (pH = 7.4): 1.2161936
• Log P: 1.2161936
• 摩尔折射率: 94.4704 cm^3
• 极化性: 35.480797 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.57
• LOG S: -2.1
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5