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

• ChemBase编号: 459226
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCC=C)C
• Canonical SMILES: C=CCNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C17H23N3O3/c1-5-8-18-16(21)10-13-11-23-15-7-6-12(17(22)19(2)3)9-14(15)20(13)4/h5-7,9,13H,1,8,10-11H2,2-4H3,(H,18,21)
• InChIKey: ROBLCKXNXZNYMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.097752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9728306
• LogD (pH = 7.4): 0.97283226
• Log P: 0.97283226
• 摩尔折射率: 90.1884 cm^3
• 极化性: 33.64346 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: 0.02
• LOG S: -2.84
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5