N-(3,4-dimethylphenyl)-3-(3-methoxyphenoxy)azetidine-1-carboxamide

• ChemBase编号: 443219
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)Nc2cc(c(cc2)C)C)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H22N2O3/c1-13-7-8-15(9-14(13)2)20-19(22)21-11-18(12-21)24-17-6-4-5-16(10-17)23-3/h4-10,18H,11-12H2,1-3H3,(H,20,22)
• InChIKey: YWKXOPUPGRZDRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-3-(3-methoxyphenoxy)azetidine-1-carboxamide
• IUPAC传统名: N-(3,4-dimethylphenyl)-3-(3-methoxyphenoxy)azetidine-1-carboxamide
• 别名: N-(3,4-dimethylphenyl)-3-(3-methoxyphenoxy)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.768435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.726226
• LogD (pH = 7.4): 3.7262259
• Log P: 3.726226
• 摩尔折射率: 94.1901 cm^3
• 极化性: 35.61382 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.07
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4