N-[(5-methylfuran-2-yl)methyl]-7-oxo-2-propanamido-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 726404
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: c12c(nc(s1)NC(=O)CC)CC(C(=O)NCc1oc(cc1)C)CC2=O
• Canonical SMILES: CCC(=O)Nc1sc2c(n1)CC(CC2=O)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C17H19N3O4S/c1-3-14(22)20-17-19-12-6-10(7-13(21)15(12)25-17)16(23)18-8-11-5-4-9(2)24-11/h4-5,10H,3,6-8H2,1-2H3,(H,18,23)(H,19,20,22)
• InChIKey: QFNKPLRDSBYQQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-7-oxo-2-propanamido-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-7-oxo-2-propanamido-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: N-[(5-methyl-2-furyl)methyl]-7-oxo-2-(propionylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.672872
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1925253
• LogD (pH = 7.4): 1.1923081
• Log P: 1.1925281
• 摩尔折射率: 92.9706 cm^3
• 极化性: 34.78887 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.86
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 4