1-cyclopropyl-3-(2,3-dihydro-1H-inden-4-yl)-1-[(4-hydroxy-3-methoxyphenyl)methyl]urea

• ChemBase编号: 642179
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(N(C1CC1)Cc1cc(c(cc1)O)OC)Nc1c2c(CCC2)ccc1
• Canonical SMILES: COc1cc(ccc1O)CN(C(=O)Nc1cccc2c1CCC2)C1CC1
• InChI: InChI=1S/C21H24N2O3/c1-26-20-12-14(8-11-19(20)24)13-23(16-9-10-16)21(25)22-18-7-3-5-15-4-2-6-17(15)18/h3,5,7-8,11-12,16,24H,2,4,6,9-10,13H2,1H3,(H,22,25)
• InChIKey: HQDNGKVRKIYQMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-(2,3-dihydro-1H-inden-4-yl)-1-[(4-hydroxy-3-methoxyphenyl)methyl]urea
• IUPAC传统名: 1-cyclopropyl-3-(2,3-dihydro-1H-inden-4-yl)-1-[(4-hydroxy-3-methoxyphenyl)methyl]urea
• 别名: N-cyclopropyl-N'-(2,3-dihydro-1H-inden-4-yl)-N-(4-hydroxy-3-methoxybenzyl)urea

理论计算性质

JChem

• Acid pKa: 9.928275
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0612335
• LogD (pH = 7.4): 4.059973
• Log P: 4.0612493
• 摩尔折射率: 102.5402 cm^3
• 极化性: 38.492672 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.49
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5