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

• ChemBase编号: 788728
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)NCCSc1n(ccn1)C)cc2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCC(=O)N2C)NCCSc1nccn1C
• InChI: InChI=1S/C16H19N5O3S/c1-20-7-5-18-16(20)25-8-6-17-15(23)19-11-3-4-12-13(9-11)24-10-14(22)21(12)2/h3-5,7,9H,6,8,10H2,1-2H3,(H2,17,19,23)
• InChIKey: UAONBFYHINCLGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC传统名: 1-(4-methyl-3-oxo-2H-1,4-benzoxazin-7-yl)-3-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}urea
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

理论计算性质

JChem

• Acid pKa: 13.310725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5285907
• LogD (pH = 7.4): 0.7033426
• Log P: 0.70622957
• 摩尔折射率: 96.7533 cm^3
• 极化性: 36.15081 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.24
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5