1-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)azepan-4-amine

• ChemBase编号: 648877
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(Cc2ccc(cc2)OCCN2CCOCC2)CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)Cc1ccc(cc1)OCCN1CCOCC1
• InChI: InChI=1S/C19H31N3O2/c20-18-2-1-8-22(9-7-18)16-17-3-5-19(6-4-17)24-15-12-21-10-13-23-14-11-21/h3-6,18H,1-2,7-16,20H2
• InChIKey: OMBDBZJGKOCFSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)azepan-4-amine
• IUPAC传统名: 1-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)azepan-4-amine
• 别名: 1-[4-(2-morpholin-4-ylethoxy)benzyl]azepan-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.6216736
• LogD (pH = 7.4): -2.4405804
• Log P: 1.2856559
• 摩尔折射率: 98.1839 cm^3
• 极化性: 38.763306 Å^3
• 极化表面积: 50.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.53
• 极化表面积: 50.96 Å^2
• 可自由旋转的化学键: 6