1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

• ChemBase编号: 419375
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C19H23N3O2S/c1-14-20-17(13-25-14)11-21-6-8-22(9-7-21)19(23)16-10-15-4-2-3-5-18(15)24-12-16/h2-5,13,16H,6-12H2,1H3
• InChIKey: XLHBAEVPJZWAMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5301847
• LogD (pH = 7.4): 1.7503432
• Log P: 1.7540153
• 摩尔折射率: 97.9229 cm^3
• 极化性: 37.98888 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.53
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3