N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamide

• ChemBase编号: 484905
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: n1c(c(OCC(=O)NCC2Cc3c(OC2)cccc3)ccc1C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H24N2O3/c1-3-17-19(9-8-14(2)22-17)25-13-20(23)21-11-15-10-16-6-4-5-7-18(16)24-12-15/h4-9,15H,3,10-13H2,1-2H3,(H,21,23)
• InChIKey: GPMUNBWYQJVOTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamide

理论计算性质

JChem

• Acid pKa: 14.938656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6293895
• LogD (pH = 7.4): 2.2269757
• Log P: 2.2443547
• 摩尔折射率: 95.4497 cm^3
• 极化性: 37.276157 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.89
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6