5-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 511384
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: c12c(sc(c1)C(=O)N)CCN(C2)CC1(O)CNCCOC1
• Canonical SMILES: NC(=O)c1sc2c(c1)CN(CC2)CC1(O)CNCCOC1
• InChI: InChI=1S/C14H21N3O3S/c15-13(18)12-5-10-6-17(3-1-11(10)21-12)8-14(19)7-16-2-4-20-9-14/h5,16,19H,1-4,6-9H2,(H2,15,18)
• InChIKey: RDKWTCKWADASSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.189779
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.2586703
• LogD (pH = 7.4): -2.265804
• Log P: -0.43897793
• 摩尔折射率: 81.4241 cm^3
• 极化性: 31.293013 Å^3
• 极化表面积: 87.82 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: 5
• 质子供体: 3
• Log P: -0.45
• LOG S: -1.72
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3