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

• ChemBase编号: 553242
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c1(c(cc(cc1OC)NC(=O)NCC1c2c(CCO1)cccc2)OC)OC
• Canonical SMILES: COc1cc(NC(=O)NCC2OCCc3c2cccc3)cc(c1OC)OC
• InChI: InChI=1S/C20H24N2O5/c1-24-16-10-14(11-17(25-2)19(16)26-3)22-20(23)21-12-18-15-7-5-4-6-13(15)8-9-27-18/h4-7,10-11,18H,8-9,12H2,1-3H3,(H2,21,22,23)
• InChIKey: QLTRXGOFRPHDQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea
• IUPAC传统名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-N'-(3,4,5-trimethoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.302934
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.405226
• LogD (pH = 7.4): 2.4052255
• Log P: 2.405226
• 摩尔折射率: 102.5199 cm^3
• 极化性: 38.92045 Å^3
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.27
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 6