N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 343710
• 分子式: C22H24N4O3S2
• 平均质量: 456.58096
• 单一同位素质量: 456.12898265
• SMILES: N(C(=O)c1nsnc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCCc2cscc2)ccc1
• Canonical SMILES: O=C(N([C@H]1CCCCNC1=O)Cc1cccc(c1)OCCc1ccsc1)c1cnsn1
• InChI: InChI=1S/C22H24N4O3S2/c27-21-20(6-1-2-9-23-21)26(22(28)19-13-24-31-25-19)14-17-4-3-5-18(12-17)29-10-7-16-8-11-30-15-16/h3-5,8,11-13,15,20H,1-2,6-7,9-10,14H2,(H,23,27)/t20-/m0/s1
• InChIKey: TYXJICRRJIODOA-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,2,5-thiadiazole-3-carboxamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-N-{3-[2-(3-thienyl)ethoxy]benzyl}-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.083846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3569574
• LogD (pH = 7.4): 3.3569567
• Log P: 3.3569574
• 摩尔折射率: 121.574 cm^3
• 极化性: 45.676716 Å^3
• 极化表面积: 84.42 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: 1
• Log P: 3.91
• LOG S: -4.28
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8