N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase编号: 368062
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(nnnc1C)c1ccc(CC(=O)NCC2Cc3c(OC2)cccc3)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1nnnc1C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H21N5O2/c1-14-22-23-24-25(14)18-8-6-15(7-9-18)11-20(26)21-12-16-10-17-4-2-3-5-19(17)27-13-16/h2-9,16H,10-13H2,1H3,(H,21,26)
• InChIKey: AHHWUGNSUKRHIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.311387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9766761
• LogD (pH = 7.4): 1.9766763
• Log P: 1.9766763
• 摩尔折射率: 103.9321 cm^3
• 极化性: 39.215145 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.62
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5