2-(3-methylpentanamido)-7-oxo-N-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 701369
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c12c(nc(s1)NC(=O)CC(CC)C)CC(C(=O)NCC=C)CC2=O
• Canonical SMILES: C=CCNC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)CC(CC)C
• InChI: InChI=1S/C17H23N3O3S/c1-4-6-18-16(23)11-8-12-15(13(21)9-11)24-17(19-12)20-14(22)7-10(3)5-2/h4,10-11H,1,5-9H2,2-3H3,(H,18,23)(H,19,20,22)
• InChIKey: ZPWQSAMLONNIBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylpentanamido)-7-oxo-N-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-(3-methylpentanamido)-7-oxo-N-(prop-2-en-1-yl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: N-allyl-2-[(3-methylpentanoyl)amino]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.6709385
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1156504
• LogD (pH = 7.4): 2.115432
• Log P: 2.1156533
• 摩尔折射率: 93.7307 cm^3
• 极化性: 35.458855 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.7
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6