2,6-dimethyl-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl acetate

• ChemBase编号: 388508
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: c1(c2c(CN3CCOCC3)cccc2)cc(c(c(c1)C)OC(=O)C)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C21H25NO3/c1-15-12-19(13-16(2)21(15)25-17(3)23)20-7-5-4-6-18(20)14-22-8-10-24-11-9-22/h4-7,12-13H,8-11,14H2,1-3H3
• InChIKey: AACRELSKNCQARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl acetate
• IUPAC传统名: 2,6-dimethyl-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl acetate
• 别名: 3,5-dimethyl-2'-(morpholin-4-ylmethyl)biphenyl-4-yl acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0394974
• LogD (pH = 7.4): 3.6535273
• Log P: 3.9774714
• 摩尔折射率: 100.0262 cm^3
• 极化性: 39.95293 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.93
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5