2,6-dimethyl-4-({methyl[2-(morpholin-4-yl)propyl]amino}methyl)phenyl acetate

• ChemBase编号: 540377
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c1(c(cc(cc1C)CN(CC(N1CCOCC1)C)C)C)OC(=O)C
• Canonical SMILES: CN(CC(N1CCOCC1)C)Cc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C19H30N2O3/c1-14-10-18(11-15(2)19(14)24-17(4)22)13-20(5)12-16(3)21-6-8-23-9-7-21/h10-11,16H,6-9,12-13H2,1-5H3
• InChIKey: VLJYGTUQLFNDIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-({methyl[2-(morpholin-4-yl)propyl]amino}methyl)phenyl acetate
• IUPAC传统名: 2,6-dimethyl-4-({methyl[2-(morpholin-4-yl)propyl]amino}methyl)phenyl acetate
• 别名: 2,6-dimethyl-4-{[methyl(2-morpholin-4-ylpropyl)amino]methyl}phenyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4899049
• LogD (pH = 7.4): 1.0850933
• Log P: 2.7654655
• 摩尔折射率: 97.3279 cm^3
• 极化性: 37.87131 Å^3
• 极化表面积: 42.01 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: 3.07
• LOG S: -3.25
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7