1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 660356
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H25N5O3/c1-26-17-4-2-3-15-11-16(12-27-18(15)17)19(25)23-8-5-22(6-9-23)7-10-24-14-20-13-21-24/h2-4,13-14,16H,5-12H2,1H3
• InChIKey: LUFQNCZLERNXPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4641465
• LogD (pH = 7.4): 0.50305337
• Log P: 0.55160284
• 摩尔折射率: 112.8131 cm^3
• 极化性: 38.685623 Å^3
• 极化表面积: 72.72 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: 0
• Log P: 0.65
• LOG S: -2.46
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5