3-{[(2,4-dihydroxypyrimidin-5-yl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 648380
• 分子式: C18H21N5O5
• 平均质量: 387.38984
• 单一同位素质量: 387.1542688
• SMILES: n1c(c(NC(=O)CC2N(c3cc(C(=O)N(C)C)ccc3OC2)C)cnc1O)O
• Canonical SMILES: O=C(Nc1cnc(nc1O)O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C18H21N5O5/c1-22(2)17(26)10-4-5-14-13(6-10)23(3)11(9-28-14)7-15(24)20-12-8-19-18(27)21-16(12)25/h4-6,8,11H,7,9H2,1-3H3,(H,20,24)(H2,19,21,25,27)
• InChIKey: DZELKNKRHJPOHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,4-dihydroxypyrimidin-5-yl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(2,4-dihydroxypyrimidin-5-yl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(2,4-dihydroxypyrimidin-5-yl)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: 10.920578
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.0017502
• LogD (pH = 7.4): 1.0016276
• Log P: 1.0017534
• 摩尔折射率: 103.4697 cm^3
• 极化性: 37.49687 Å^3
• 极化表面积: 128.12 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: 7
• 质子供体: 3
• Log P: -2.02
• LOG S: -1.61
• 极化表面积: 128.12 Å^2
• 可自由旋转的化学键: 4