4-{[ethyl(oxan-4-ylmethyl)amino]methyl}-2,6-dimethylphenyl acetate

• ChemBase编号: 530786
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: c1(c(cc(cc1C)CN(CC1CCOCC1)CC)C)OC(=O)C
• Canonical SMILES: CCN(Cc1cc(C)c(c(c1)C)OC(=O)C)CC1CCOCC1
• InChI: InChI=1S/C19H29NO3/c1-5-20(12-17-6-8-22-9-7-17)13-18-10-14(2)19(15(3)11-18)23-16(4)21/h10-11,17H,5-9,12-13H2,1-4H3
• InChIKey: NEEDFNNWLPDDLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[ethyl(oxan-4-ylmethyl)amino]methyl}-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-{[ethyl(oxan-4-ylmethyl)amino]methyl}-2,6-dimethylphenyl acetate
• 别名: 4-{[ethyl(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}-2,6-dimethylphenyl acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.12892425
• LogD (pH = 7.4): 0.8115781
• Log P: 3.327341
• 摩尔折射率: 93.8576 cm^3
• 极化性: 36.344803 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.17
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7