N-[3-chloro-4-(ethylcarbamoyl)phenyl]-3-(3-methylphenoxy)azetidine-1-carboxamide

• ChemBase编号: 613233
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: N1(C(=O)Nc2cc(c(C(=O)NCC)cc2)Cl)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: CCNC(=O)c1ccc(cc1Cl)NC(=O)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C20H22ClN3O3/c1-3-22-19(25)17-8-7-14(10-18(17)21)23-20(26)24-11-16(12-24)27-15-6-4-5-13(2)9-15/h4-10,16H,3,11-12H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: QQFSJVYNMJILDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-chloro-4-(ethylcarbamoyl)phenyl]-3-(3-methylphenoxy)azetidine-1-carboxamide
• IUPAC传统名: N-[3-chloro-4-(ethylcarbamoyl)phenyl]-3-(3-methylphenoxy)azetidine-1-carboxamide
• 别名: N-{3-chloro-4-[(ethylamino)carbonyl]phenyl}-3-(3-methylphenoxy)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.5546665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.405645
• LogD (pH = 7.4): 3.405642
• Log P: 3.405645
• 摩尔折射率: 106.2142 cm^3
• 极化性: 39.763664 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.47
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5