1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(thiophen-3-ylmethyl)piperazine

• ChemBase编号: 783837
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N1CCN(Cc2cscc2)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C20H24N2O3S/c1-24-18-4-2-3-16-11-17(13-25-19(16)18)20(23)22-8-6-21(7-9-22)12-15-5-10-26-14-15/h2-5,10,14,17H,6-9,11-13H2,1H3
• InChIKey: JELHUUFIQTYLJN-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-(thiophen-3-ylmethyl)piperazine
• IUPAC传统名: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(thiophen-3-ylmethyl)piperazine
• 别名: 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-(3-thienylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3308519
• LogD (pH = 7.4): 2.4416115
• Log P: 2.5134566
• 摩尔折射率: 102.365 cm^3
• 极化性: 39.623116 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.17
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4