4-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]quinazoline

• ChemBase编号: 341374
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: c1(C(=O)N2CCN(c3c4c(ncn3)cccc4)CC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C21H22N4OS/c26-21(17-13-27-19-8-4-2-5-15(17)19)25-11-9-24(10-12-25)20-16-6-1-3-7-18(16)22-14-23-20/h1,3,6-7,13-14H,2,4-5,8-12H2
• InChIKey: KVPMXFAQPTUSDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]quinazoline
• IUPAC传统名: 4-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]quinazoline
• 别名: 4-[4-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-1-piperazinyl]quinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.354412
• LogD (pH = 7.4): 4.4199824
• Log P: 4.420888
• 摩尔折射率: 109.0605 cm^3
• 极化性: 41.38073 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.45
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2