N-ethyl-6-hydroxy-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-carboxamide

• ChemBase编号: 672335
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: c12OC(C(=O)N(Cc3nc(no3)COC)CC)(CCc1c(c(c(c2C)C)O)C)C
• Canonical SMILES: COCc1noc(n1)CN(C(=O)C1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CC
• InChI: InChI=1S/C21H29N3O5/c1-7-24(10-17-22-16(11-27-6)23-29-17)20(26)21(5)9-8-15-14(4)18(25)12(2)13(3)19(15)28-21/h25H,7-11H2,1-6H3
• InChIKey: OOLTUYMPSVHFPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-hydroxy-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• IUPAC传统名: N-ethyl-6-hydroxy-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-carboxamide
• 别名: N-ethyl-6-hydroxy-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,5,7,8-tetramethylchromane-2-carboxamide

理论计算性质

JChem

• 极化性: 41.2521 Å^3
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.650967
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.441181
• LogD (pH = 7.4): 3.4409413
• Log P: 3.441184
• 摩尔折射率: 110.0772 cm^3

Provided by Chembridge

• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.22