2-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 626962
• 分子式: C24H27N3O3S2
• 平均质量: 469.61948
• 单一同位素质量: 469.14938374
• SMILES: c1(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2cc(OCCc3cscc3)ccc2)nc(sc1)C
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1csc(n1)C)Cc1cccc(c1)OCCc1cscc1
• InChI: InChI=1S/C24H27N3O3S2/c1-17-26-21(16-32-17)24(29)27(22-7-2-3-10-25-23(22)28)14-19-5-4-6-20(13-19)30-11-8-18-9-12-31-15-18/h4-6,9,12-13,15-16,22H,2-3,7-8,10-11,14H2,1H3,(H,25,28)/t22-/m0/s1
• InChIKey: BYBGSFZWXDOBLA-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-[(3S)-2-oxo-3-azepanyl]-N-{3-[2-(3-thienyl)ethoxy]benzyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.562462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7563605
• LogD (pH = 7.4): 3.7563632
• Log P: 3.7563634
• 摩尔折射率: 126.4469 cm^3
• 极化性: 48.234333 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 4.02
• LOG S: -6.4
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8