1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(5-methanesulfonyl-2-methylphenyl)urea

• ChemBase编号: 728684
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCC2c3c(CCO2)cccc3)c(cc1)C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H22N2O4S/c1-13-7-8-15(26(2,23)24)11-17(13)21-19(22)20-12-18-16-6-4-3-5-14(16)9-10-25-18/h3-8,11,18H,9-10,12H2,1-2H3,(H2,20,21,22)
• InChIKey: WPNHXGDMXKKICT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(5-methanesulfonyl-2-methylphenyl)urea
• IUPAC传统名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(5-methanesulfonyl-2-methylphenyl)urea
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-N'-[2-methyl-5-(methylsulfonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.165152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2319698
• LogD (pH = 7.4): 2.231969
• Log P: 2.2319698
• 摩尔折射率: 102.1751 cm^3
• 极化性: 39.101578 Å^3
• 极化表面积: 84.5 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: 1.5
• LOG S: -3.21
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4