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

• ChemBase编号: 389378
• 分子式: C26H33N3O4S
• 平均质量: 483.62292
• 单一同位素质量: 483.21917755
• SMILES: c12c(nc(s1)NC(=O)CC(CC)C)CC(C(=O)NCC1(c3ccccc3)CCOCC1)CC2=O
• Canonical SMILES: CCC(CC(=O)Nc1nc2c(s1)C(=O)CC(C2)C(=O)NCC1(CCOCC1)c1ccccc1)C
• InChI: InChI=1S/C26H33N3O4S/c1-3-17(2)13-22(31)29-25-28-20-14-18(15-21(30)23(20)34-25)24(32)27-16-26(9-11-33-12-10-26)19-7-5-4-6-8-19/h4-8,17-18H,3,9-16H2,1-2H3,(H,27,32)(H,28,29,31)
• InChIKey: GZJCMMYMVFDVFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.671059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3179922
• LogD (pH = 7.4): 3.317774
• Log P: 3.317995
• 摩尔折射率: 132.3546 cm^3
• 极化性: 50.75409 Å^3
• 极化表面积: 97.39 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: 5
• 质子供体: 2
• Log P: 3.19
• LOG S: -5.31
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 7