5-tert-butyl-4-[(7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)methyl]furan-2-carboxamide

• ChemBase编号: 416310
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1c2c(SCC1=O)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C19H22N2O3S/c1-11-5-6-13-15(7-11)25-10-16(22)21(13)9-12-8-14(18(20)23)24-17(12)19(2,3)4/h5-8H,9-10H2,1-4H3,(H2,20,23)
• InChIKey: QBOVPCYQRWVTPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-[(7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-[(7-methyl-3-oxo-2H-1,4-benzothiazin-4-yl)methyl]furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(7-methyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.725539
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7070735
• LogD (pH = 7.4): 2.7070735
• Log P: 2.7070735
• 摩尔折射率: 100.0508 cm^3
• 极化性: 37.728138 Å^3
• 极化表面积: 76.54 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.5
• 极化表面积: 76.54 Å^2
• 可自由旋转的化学键: 4