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

• ChemBase编号: 566759
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1cnn(c1)CCCC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCCn1cncn1
• InChI: InChI=1S/C17H22N4O3/c1-23-15-5-2-4-14-8-13(10-24-17(14)15)9-19-16(22)6-3-7-21-12-18-11-20-21/h2,4-5,11-13H,3,6-10H2,1H3,(H,19,22)
• InChIKey: YIIWCMXABPZYON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.162662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76552016
• LogD (pH = 7.4): 0.7657623
• Log P: 0.76576537
• 摩尔折射率: 101.3286 cm^3
• 极化性: 34.283504 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.09
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7