4-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-4H-chromene-2-carboxamide

• ChemBase编号: 360832
• 分子式: C19H18N2O3S
• 平均质量: 354.42282
• 单一同位素质量: 354.10381345
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NCCc1nc2c(s1)CCCC2
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H18N2O3S/c22-14-11-16(24-15-7-3-1-5-12(14)15)19(23)20-10-9-18-21-13-6-2-4-8-17(13)25-18/h1,3,5,7,11H,2,4,6,8-10H2,(H,20,23)
• InChIKey: KSGHSBYZLWVZQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-4H-chromene-2-carboxamide
• IUPAC传统名: 4-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]chromene-2-carboxamide
• 别名: 4-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.905359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8650944
• LogD (pH = 7.4): 2.865885
• Log P: 2.8658953
• 摩尔折射率: 96.1562 cm^3
• 极化性: 36.213737 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.25
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4