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

• ChemBase编号: 550135
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)NCC2Cc3c(OC2)cccc3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nnnc1C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H21N5O2/c1-14-22-23-24-25(14)12-15-6-8-17(9-7-15)20(26)21-11-16-10-18-4-2-3-5-19(18)27-13-16/h2-9,16H,10-13H2,1H3,(H,21,26)
• InChIKey: GJQQJBLEAMEUPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.025864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0630248
• LogD (pH = 7.4): 2.0630257
• Log P: 2.0630257
• 摩尔折射率: 115.035 cm^3
• 极化性: 38.25626 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: 1.9
• LOG S: -3.47
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5