2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide

• ChemBase编号: 605182
• 分子式: C14H18N6O3
• 平均质量: 318.33112
• 单一同位素质量: 318.14403847
• SMILES: n1(c(nnn1)N)CC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)Cn1nnnc1N
• InChI: InChI=1S/C14H18N6O3/c1-22-11-4-2-3-10-5-9(8-23-13(10)11)6-16-12(21)7-20-14(15)17-18-19-20/h2-4,9H,5-8H2,1H3,(H,16,21)(H2,15,17,19)
• InChIKey: YMZUBKLMLNDAMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.648681
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.26645958
• LogD (pH = 7.4): -0.26645905
• Log P: -0.26645902
• 摩尔折射率: 95.447 cm^3
• 极化性: 30.948284 Å^3
• 极化表面积: 117.18 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: 6
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.61
• 极化表面积: 117.18 Å^2
• 可自由旋转的化学键: 5