3-methyl-1-(4-methyl-2-oxo-2H-chromen-7-yl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

• ChemBase编号: 450644
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(noc2c1CCCC2)CN(C(=O)Nc1cc2oc(=O)cc(c2cc1)C)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H21N3O4/c1-12-9-19(24)26-18-10-13(7-8-14(12)18)21-20(25)23(2)11-16-15-5-3-4-6-17(15)27-22-16/h7-10H,3-6,11H2,1-2H3,(H,21,25)
• InChIKey: PDRHZPGVBBLPNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(4-methyl-2-oxo-2H-chromen-7-yl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• IUPAC传统名: 3-methyl-1-(4-methyl-2-oxochromen-7-yl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• 别名: N-methyl-N'-(4-methyl-2-oxo-2H-chromen-7-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.036979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8211083
• LogD (pH = 7.4): 2.8211086
• Log P: 2.8211095
• 摩尔折射率: 102.2098 cm^3
• 极化性: 37.490974 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.3
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 3