2-(furan-2-amido)-7-oxo-N-[3-(propan-2-yloxy)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 320949
• 分子式: C19H23N3O5S
• 平均质量: 405.46802
• 单一同位素质量: 405.13584185
• SMILES: c12c(nc(s1)NC(=O)c1occc1)CC(C(=O)NCCCOC(C)C)CC2=O
• Canonical SMILES: CC(OCCCNC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccco1)C
• InChI: InChI=1S/C19H23N3O5S/c1-11(2)26-8-4-6-20-17(24)12-9-13-16(14(23)10-12)28-19(21-13)22-18(25)15-5-3-7-27-15/h3,5,7,11-12H,4,6,8-10H2,1-2H3,(H,20,24)(H,21,22,25)
• InChIKey: BYNIAJWGBGZJPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-amido)-7-oxo-N-[3-(propan-2-yloxy)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-(furan-2-amido)-N-(3-isopropoxypropyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: 2-(2-furoylamino)-N-(3-isopropoxypropyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.589985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2084658
• LogD (pH = 7.4): 1.2058439
• Log P: 1.2084994
• 摩尔折射率: 104.3282 cm^3
• 极化性: 39.24104 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.94
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 7