1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methyl-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase编号: 791336
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)Nc1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1ccc2c(c1)OCC(=O)N2)C
• InChI: InChI=1S/C17H23N3O5/c1-20(10-17(11-21)4-6-24-7-5-17)16(23)18-12-2-3-13-14(8-12)25-9-15(22)19-13/h2-3,8,21H,4-7,9-11H2,1H3,(H,18,23)(H,19,22)
• InChIKey: QYAHDLLMVVAMPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methyl-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC传统名: 1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methyl-3-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)urea
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-N'-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

理论计算性质

JChem

• Acid pKa: 11.6584215
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.37485287
• LogD (pH = 7.4): -0.3748753
• Log P: -0.37485257
• 摩尔折射率: 93.6245 cm^3
• 极化性: 34.735672 Å^3
• 极化表面积: 100.13 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: 5
• 质子供体: 3
• Log P: -1.05
• LOG S: -2.16
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 4