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

• ChemBase编号: 545830
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)Nc1c(nc(cc1C)C)C)C
• Canonical SMILES: O=C(Nc1c(C)cc(nc1C)C)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C22H28N4O3/c1-13-9-14(2)23-15(3)21(13)24-20(27)11-17-12-29-19-8-7-16(22(28)25(4)5)10-18(19)26(17)6/h7-10,17H,11-12H2,1-6H3,(H,24,27)
• InChIKey: TYLSXZJGMPWVTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.265409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63914305
• LogD (pH = 7.4): 1.733518
• Log P: 1.8176402
• 摩尔折射率: 114.6514 cm^3
• 极化性: 42.336216 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.7
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4