N-(3-acetamido-4-methoxyphenyl)-3-(2-ethylphenoxy)azetidine-1-carboxamide

• ChemBase编号: 351960
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)Nc2cc(NC(=O)C)c(cc2)OC)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)Nc1ccc(c(c1)NC(=O)C)OC
• InChI: InChI=1S/C21H25N3O4/c1-4-15-7-5-6-8-19(15)28-17-12-24(13-17)21(26)23-16-9-10-20(27-3)18(11-16)22-14(2)25/h5-11,17H,4,12-13H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: PRQLOIBLDLGBMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetamido-4-methoxyphenyl)-3-(2-ethylphenoxy)azetidine-1-carboxamide
• IUPAC传统名: N-(3-acetamido-4-methoxyphenyl)-3-(2-ethylphenoxy)azetidine-1-carboxamide
• 别名: N-[3-(acetylamino)-4-methoxyphenyl]-3-(2-ethylphenoxy)azetidine-1-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.07
• 极化表面积: 79.9 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.409435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8950837
• LogD (pH = 7.4): 2.8950796
• Log P: 2.8950837
• 摩尔折射率: 108.6129 cm^3
• 极化性: 40.585716 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6