N-[5-(4-methylpiperidine-1-carbonyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]furan-2-carboxamide

• ChemBase编号: 338695
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: c12c(nc(s1)NC(=O)c1occc1)CC(C(=O)N1CCC(CC1)C)CC2=O
• Canonical SMILES: CC1CCN(CC1)C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccco1
• InChI: InChI=1S/C19H21N3O4S/c1-11-4-6-22(7-5-11)18(25)12-9-13-16(14(23)10-12)27-19(20-13)21-17(24)15-3-2-8-26-15/h2-3,8,11-12H,4-7,9-10H2,1H3,(H,20,21,24)
• InChIKey: LIZJULQNPXCXKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(4-methylpiperidine-1-carbonyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]furan-2-carboxamide
• IUPAC传统名: N-[5-(4-methylpiperidine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]furan-2-carboxamide
• 别名: N-{5-[(4-methyl-1-piperidinyl)carbonyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}-2-furamide

理论计算性质

JChem

• Acid pKa: 9.589956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7831597
• LogD (pH = 7.4): 1.7805378
• Log P: 1.7831936
• 摩尔折射率: 100.8392 cm^3
• 极化性: 37.790432 Å^3
• 极化表面积: 92.51 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: 1
• Log P: 1.84
• LOG S: -3.58
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3