3-(2-ethylphenoxy)-N-{2-[2-(methylcarbamoyl)ethyl]phenyl}azetidine-1-carboxamide

• ChemBase编号: 639426
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)Nc2c(CCC(=O)NC)cccc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)N1CC(C1)Oc1ccccc1CC
• InChI: InChI=1S/C22H27N3O3/c1-3-16-8-5-7-11-20(16)28-18-14-25(15-18)22(27)24-19-10-6-4-9-17(19)12-13-21(26)23-2/h4-11,18H,3,12-15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: KBZBEVQPOIVARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylphenoxy)-N-{2-[2-(methylcarbamoyl)ethyl]phenyl}azetidine-1-carboxamide
• IUPAC传统名: 3-(2-ethylphenoxy)-N-{2-[2-(methylcarbamoyl)ethyl]phenyl}azetidine-1-carboxamide
• 别名: 3-(2-ethylphenoxy)-N-{2-[3-(methylamino)-3-oxopropyl]phenyl}azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.105344
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.314095
• LogD (pH = 7.4): 3.314094
• Log P: 3.314095
• 摩尔折射率: 109.9142 cm^3
• 极化性: 41.74755 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.72
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7