5-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine

• ChemBase编号: 591825
• 分子式: C18H19NO3S
• 平均质量: 329.41336
• 单一同位素质量: 329.10856447
• SMILES: N1(C(=O)C2Cc3c(OC2)c(OC)ccc3)Cc2c(scc2)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C18H19NO3S/c1-21-15-4-2-3-12-9-14(11-22-17(12)15)18(20)19-7-5-16-13(10-19)6-8-23-16/h2-4,6,8,14H,5,7,9-11H2,1H3
• InChIKey: SMBLVYUQYMDLFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine
• IUPAC传统名: 5-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4H,6H,7H-thieno[3,2-c]pyridine
• 别名: 5-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.838665
• LogD (pH = 7.4): 2.838665
• Log P: 2.838665
• 摩尔折射率: 89.519 cm^3
• 极化性: 34.418514 Å^3
• 极化表面积: 38.77 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: 3.1
• LOG S: -4.25
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2