1-(cyclopropylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 480822
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C(CN(Cc2cc(cc(c2)OC)OC)CCC1)C(C)C)CC1CC1
• Canonical SMILES: COc1cc(CN2CCCN(C(C2)C(C)C)CC2CC2)cc(c1)OC
• InChI: InChI=1S/C21H34N2O2/c1-16(2)21-15-22(8-5-9-23(21)14-17-6-7-17)13-18-10-19(24-3)12-20(11-18)25-4/h10-12,16-17,21H,5-9,13-15H2,1-4H3
• InChIKey: GLGSIZAWTUNHSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-2-isopropyl-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-4-(3,5-dimethoxybenzyl)-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16863482
• LogD (pH = 7.4): 0.52281475
• Log P: 3.5910268
• 摩尔折射率: 103.799 cm^3
• 极化性: 40.911472 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.84
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7