methyl({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)(oxan-2-ylmethyl)amine

• ChemBase编号: 791762
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c1(CN(CC2OCCCC2)C)c(OCCN2CCOCC2)cccc1
• Canonical SMILES: CN(Cc1ccccc1OCCN1CCOCC1)CC1CCCCO1
• InChI: InChI=1S/C20H32N2O3/c1-21(17-19-7-4-5-12-24-19)16-18-6-2-3-8-20(18)25-15-11-22-9-13-23-14-10-22/h2-3,6,8,19H,4-5,7,9-17H2,1H3
• InChIKey: DELXNBFIHWVNTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)(oxan-2-ylmethyl)amine
• IUPAC传统名: methyl({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)(oxan-2-ylmethyl)amine
• 别名: N-methyl-1-[2-(2-morpholin-4-ylethoxy)phenyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0471853
• LogD (pH = 7.4): 1.7302881
• Log P: 2.420273
• 摩尔折射率: 101.0132 cm^3
• 极化性: 39.763474 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.33
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8