1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-N,N-dimethylazepan-4-amine

• ChemBase编号: 742698
• 分子式: C19H32N2O
• 平均质量: 304.47018
• 单一同位素质量: 304.25146365
• SMILES: c1(cc(ccc1OC)C(C)C)CN1CCC(N(C)C)CCC1
• Canonical SMILES: COc1ccc(cc1CN1CCCC(CC1)N(C)C)C(C)C
• InChI: InChI=1S/C19H32N2O/c1-15(2)16-8-9-19(22-5)17(13-16)14-21-11-6-7-18(10-12-21)20(3)4/h8-9,13,15,18H,6-7,10-12,14H2,1-5H3
• InChIKey: CODKUZXTCOSLIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-N,N-dimethylazepan-4-amine
• IUPAC传统名: 1-[(5-isopropyl-2-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine
• 别名: 1-(5-isopropyl-2-methoxybenzyl)-N,N-dimethyl-4-azepanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7327517
• LogD (pH = 7.4): 0.5381013
• Log P: 3.5461493
• 摩尔折射率: 95.3504 cm^3
• 极化性: 37.228508 Å^3
• 极化表面积: 15.71 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: 0
• Log P: 3.61
• LOG S: -3.5
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5