1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase编号: 592755
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: N1(C(=O)OCC1)c1cc(NC(=O)NCc2cc3c(OCCC3)cc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCOC1=O)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C20H21N3O4/c24-19(21-13-14-6-7-18-15(11-14)3-2-9-26-18)22-16-4-1-5-17(12-16)23-8-10-27-20(23)25/h1,4-7,11-12H,2-3,8-10,13H2,(H2,21,22,24)
• InChIKey: VALUVVXUENOMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N'-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.238846
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7018883
• LogD (pH = 7.4): 2.7018878
• Log P: 2.7018883
• 摩尔折射率: 101.1143 cm^3
• 极化性: 38.035294 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 3.52
• LOG S: -4.88
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4