N-[4-(dimethylcarbamoyl)-2-methylphenyl]-3-(2-methoxyphenoxy)azetidine-1-carboxamide

• ChemBase编号: 327816
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)Nc2c(cc(C(=O)N(C)C)cc2)C)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)Nc1ccc(cc1C)C(=O)N(C)C
• InChI: InChI=1S/C21H25N3O4/c1-14-11-15(20(25)23(2)3)9-10-17(14)22-21(26)24-12-16(13-24)28-19-8-6-5-7-18(19)27-4/h5-11,16H,12-13H2,1-4H3,(H,22,26)
• InChIKey: SQFWKGVFDKZBBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(dimethylcarbamoyl)-2-methylphenyl]-3-(2-methoxyphenoxy)azetidine-1-carboxamide
• IUPAC传统名: N-[4-(dimethylcarbamoyl)-2-methylphenyl]-3-(2-methoxyphenoxy)azetidine-1-carboxamide
• 别名: N-{4-[(dimethylamino)carbonyl]-2-methylphenyl}-3-(2-methoxyphenoxy)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.92012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5107968
• LogD (pH = 7.4): 2.5107958
• Log P: 2.510797
• 摩尔折射率: 108.0207 cm^3
• 极化性: 40.384174 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.12
• LOG S: -2.95
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5