2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide

• ChemBase编号: 854001
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: n1c(n[nH]c1SCC(=O)NCC1Cc2c(OC1)cc(cc2)OC)N
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C15H19N5O3S/c1-22-11-3-2-10-4-9(7-23-12(10)5-11)6-17-13(21)8-24-15-18-14(16)19-20-15/h2-3,5,9H,4,6-8H2,1H3,(H,17,21)(H3,16,18,19,20)
• InChIKey: BRPSGWZKYOQIFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.448795
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.9673777
• LogD (pH = 7.4): 0.96737045
• Log P: 0.9674087
• 摩尔折射率: 93.6844 cm^3
• 极化性: 34.84226 Å^3
• 极化表面积: 115.15 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: 5
• 质子供体: 3
• Log P: 1.05
• LOG S: -2.64
• 极化表面积: 115.15 Å^2
• 可自由旋转的化学键: 6