N-[4-(ethylcarbamoyl)-2-methylphenyl]-3-[(2-methylphenyl)methoxy]azetidine-1-carboxamide

• ChemBase编号: 419139
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1CC(C1)OCc1c(C)cccc1)Nc1c(cc(C(=O)NCC)cc1)C
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)C)NC(=O)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C22H27N3O3/c1-4-23-21(26)17-9-10-20(16(3)11-17)24-22(27)25-12-19(13-25)28-14-18-8-6-5-7-15(18)2/h5-11,19H,4,12-14H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: QERHHOMDUZMWAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(ethylcarbamoyl)-2-methylphenyl]-3-[(2-methylphenyl)methoxy]azetidine-1-carboxamide
• IUPAC传统名: N-[4-(ethylcarbamoyl)-2-methylphenyl]-3-[(2-methylphenyl)methoxy]azetidine-1-carboxamide
• 别名: N-{4-[(ethylamino)carbonyl]-2-methylphenyl}-3-[(2-methylbenzyl)oxy]azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.922686
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3484693
• LogD (pH = 7.4): 3.3484683
• Log P: 3.3484695
• 摩尔折射率: 111.5545 cm^3
• 极化性: 41.46618 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.0
• LOG S: -4.54
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6