N,2,2-trimethyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)oxan-4-amine

• ChemBase编号: 699400
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N(C1CC(OCC1)(C)C)(Cc1cc(OCCN2CCOCC2)ccc1)C
• Canonical SMILES: CN(C1CCOC(C1)(C)C)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C21H34N2O3/c1-21(2)16-19(7-11-26-21)22(3)17-18-5-4-6-20(15-18)25-14-10-23-8-12-24-13-9-23/h4-6,15,19H,7-14,16-17H2,1-3H3
• InChIKey: OZZUEEUOSRURAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,2-trimethyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)oxan-4-amine
• IUPAC传统名: N,2,2-trimethyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)oxan-4-amine
• 别名: (2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl[3-(2-morpholin-4-ylethoxy)benzyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3420658
• LogD (pH = 7.4): 0.079104625
• Log P: 2.2154531
• 摩尔折射率: 105.69 cm^3
• 极化性: 41.60623 Å^3
• 极化表面积: 34.17 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: 2.44
• LOG S: -2.92
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7