2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-methyl-1-benzofuran-5-carbonyl)morpholine

• ChemBase编号: 354025
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: n1c(onc1COC)CC1CN(C(=O)c2cc3cc(oc3cc2)C)CCO1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C19H21N3O5/c1-12-7-14-8-13(3-4-16(14)26-12)19(23)22-5-6-25-15(10-22)9-18-20-17(11-24-2)21-27-18/h3-4,7-8,15H,5-6,9-11H2,1-2H3
• InChIKey: AZVKHFZGUOVZEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-methyl-1-benzofuran-5-carbonyl)morpholine
• IUPAC传统名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-methyl-1-benzofuran-5-carbonyl)morpholine
• 别名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(2-methyl-1-benzofuran-5-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6078299
• LogD (pH = 7.4): 1.60783
• Log P: 1.60783
• 摩尔折射率: 97.9982 cm^3
• 极化性: 37.597927 Å^3
• 极化表面积: 90.83 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: 7
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.24
• 极化表面积: 90.83 Å^2
• 可自由旋转的化学键: 5