5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine

• ChemBase编号: 848656
• 分子式: C17H17NO2S
• 平均质量: 299.38738
• 单一同位素质量: 299.09799979
• SMILES: N1(C(=O)C2Cc3c(OC2)cccc3)Cc2c(scc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)C1COc2c(C1)cccc2
• InChI: InChI=1S/C17H17NO2S/c19-17(18-7-5-16-13(10-18)6-8-21-16)14-9-12-3-1-2-4-15(12)20-11-14/h1-4,6,8,14H,5,7,9-11H2
• InChIKey: MCRGDBZYIXOYCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine
• IUPAC传统名: 5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4H,6H,7H-thieno[3,2-c]pyridine
• 别名: 5-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9963362
• LogD (pH = 7.4): 2.9963362
• Log P: 2.9963362
• 摩尔折射率: 83.0558 cm^3
• 极化性: 31.887144 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.18
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 1