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

• ChemBase编号: 328901
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1cnn(c1)CCC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCn1cncn1
• InChI: InChI=1S/C16H20N4O3/c1-22-14-4-2-3-13-7-12(9-23-16(13)14)8-18-15(21)5-6-20-11-17-10-19-20/h2-4,10-12H,5-9H2,1H3,(H,18,21)
• InChIKey: WRZHWKSFGBHPQU-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]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.066497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4768612
• LogD (pH = 7.4): 0.47710112
• Log P: 0.4771042
• 摩尔折射率: 96.5736 cm^3
• 极化性: 32.449287 Å^3
• 极化表面积: 78.27 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: 1
• Log P: 0.35
• LOG S: -3.12
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6