4-({[(1S)-1-carbamoyl-2-phenylethyl]amino}methyl)-2,6-dimethylphenyl acetate

• ChemBase编号: 756942
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(cc(cc1C)CN[C@H](C(=O)N)Cc1ccccc1)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CN[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-13-9-17(10-14(2)19(13)25-15(3)23)12-22-18(20(21)24)11-16-7-5-4-6-8-16/h4-10,18,22H,11-12H2,1-3H3,(H2,21,24)/t18-/m0/s1
• InChIKey: QDBUZYUGWUISPZ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(1S)-1-carbamoyl-2-phenylethyl]amino}methyl)-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-({[(1S)-1-carbamoyl-2-phenylethyl]amino}methyl)-2,6-dimethylphenyl acetate
• 别名: 4-({[(1S)-2-amino-1-benzyl-2-oxoethyl]amino}methyl)-2,6-dimethylphenyl acetate

理论计算性质

JChem

• Acid pKa: 16.04619
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.35713977
• LogD (pH = 7.4): 2.065457
• Log P: 3.0618298
• 摩尔折射率: 97.5405 cm^3
• 极化性: 37.976017 Å^3
• 极化表面积: 81.42 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: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.75
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 8