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

• ChemBase编号: 703763
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: n1c([nH]nc1CNC(=O)C1Cc2c(OC1)c(OC)ccc2)N
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C14H17N5O3/c1-21-10-4-2-3-8-5-9(7-22-12(8)10)13(20)16-6-11-17-14(15)19-18-11/h2-4,9H,5-7H2,1H3,(H,16,20)(H3,15,17,18,19)
• InChIKey: IIINPNGGHILQEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.367665
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.63697386
• LogD (pH = 7.4): 0.6098364
• Log P: 0.65315866
• 摩尔折射率: 80.8583 cm^3
• 极化性: 29.937386 Å^3
• 极化表面积: 115.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.32
• LOG S: -2.45
• 极化表面积: 115.15 Å^2
• 可自由旋转的化学键: 4