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

• ChemBase编号: 411713
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: c12c(nc(s1)NC(=O)CC(CC)C)CC(C(=O)N(C(C)C)C)CC2=O
• Canonical SMILES: CCC(CC(=O)Nc1nc2c(s1)C(=O)CC(C2)C(=O)N(C(C)C)C)C
• InChI: InChI=1S/C18H27N3O3S/c1-6-11(4)7-15(23)20-18-19-13-8-12(9-14(22)16(13)25-18)17(24)21(5)10(2)3/h10-12H,6-9H2,1-5H3,(H,19,20,23)
• InChIKey: BBNYKVFHMGHCAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methylpentanamido)-7-oxo-N-(propan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-isopropyl-N-methyl-2-(3-methylpentanamido)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: N-isopropyl-N-methyl-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: 10.670717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3814595
• LogD (pH = 7.4): 2.3812413
• Log P: 2.3814626
• 摩尔折射率: 98.6321 cm^3
• 极化性: 37.538155 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.46
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4