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

• ChemBase编号: 389364
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)Nc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1NC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)13-17-14-28-20-11-10-16(22(27)24(2)3)12-19(20)25(17)4/h6-12,17H,5,13-14H2,1-4H3,(H,23,26)
• InChIKey: AUQVPMYMAAPEBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-ethylphenyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(2-ethylphenyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(2-ethylphenyl)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: 14.2103615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2171392
• LogD (pH = 7.4): 3.217141
• Log P: 3.217141
• 摩尔折射率: 112.2263 cm^3
• 极化性: 41.535534 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: 2.32
• LOG S: -3.96
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5