4-cyclopentyl-6-[(3,5-dimethoxyphenyl)methoxy]-1-(propan-2-yl)-1,4-diazepan-2-one

• ChemBase编号: 443913
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: N1(C(=O)CN(CC(C1)OCc1cc(cc(c1)OC)OC)C1CCCC1)C(C)C
• Canonical SMILES: COc1cc(COC2CN(CC(=O)N(C2)C(C)C)C2CCCC2)cc(c1)OC
• InChI: InChI=1S/C22H34N2O4/c1-16(2)24-13-21(12-23(14-22(24)25)18-7-5-6-8-18)28-15-17-9-19(26-3)11-20(10-17)27-4/h9-11,16,18,21H,5-8,12-15H2,1-4H3
• InChIKey: YZXVIMWZSQEGMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-6-[(3,5-dimethoxyphenyl)methoxy]-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC传统名: 4-cyclopentyl-6-[(3,5-dimethoxyphenyl)methoxy]-1-isopropyl-1,4-diazepan-2-one
• 别名: 4-cyclopentyl-6-[(3,5-dimethoxybenzyl)oxy]-1-isopropyl-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24569614
• LogD (pH = 7.4): 2.0066702
• Log P: 2.6870444
• 摩尔折射率: 109.5526 cm^3
• 极化性: 43.11173 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.87
• LOG S: -2.2
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4