4-(carbamoylmethoxy)-N-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide

• ChemBase编号: 521245
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: C(=O)(N([C@@H](c1c2c(ccc1)cccc2)C)C)c1ccc(OCC(=O)N)cc1
• Canonical SMILES: NC(=O)COc1ccc(cc1)C(=O)N([C@@H](c1cccc2c1cccc2)C)C
• InChI: InChI=1S/C22H22N2O3/c1-15(19-9-5-7-16-6-3-4-8-20(16)19)24(2)22(26)17-10-12-18(13-11-17)27-14-21(23)25/h3-13,15H,14H2,1-2H3,(H2,23,25)/t15-/m1/s1
• InChIKey: DWYFCHAPKSJILF-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 4-(carbamoylmethoxy)-N-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
• IUPAC传统名: 4-(carbamoylmethoxy)-N-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
• 别名: 4-(2-amino-2-oxoethoxy)-N-methyl-N-[(1R)-1-(1-naphthyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.881457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9151325
• LogD (pH = 7.4): 2.9151325
• Log P: 2.9151325
• 摩尔折射率: 104.7814 cm^3
• 极化性: 41.356983 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.4
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6