1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one

• ChemBase编号: 722543
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C(=O)(N1CCN(C2CCCC2)CCC1)CC(c1c(O)cccc1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C(c1ccccc1O)CC(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H32N2O3/c28-21-10-5-7-19(17-21)23(22-11-3-4-12-24(22)29)18-25(30)27-14-6-13-26(15-16-27)20-8-1-2-9-20/h3-5,7,10-12,17,20,23,28-29H,1-2,6,8-9,13-16,18H2
• InChIKey: IWQXARWYHKUIHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one
• 别名: 2-[3-(4-cyclopentyl-1,4-diazepan-1-yl)-1-(3-hydroxyphenyl)-3-oxopropyl]phenol

理论计算性质

JChem

• Acid pKa: 9.265284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.55031824
• LogD (pH = 7.4): 2.1151261
• Log P: 3.1441438
• 摩尔折射率: 119.5163 cm^3
• 极化性: 46.347954 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.31
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5