N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 428146
• 分子式: C20H23ClN4O4S
• 平均质量: 450.93902
• 单一同位素质量: 450.11285392
• SMILES: N(C(=O)c1nsnc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCC(=C)Cl)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN(C(=O)c1nsnc1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C20H23ClN4O4S/c1-13(21)12-29-18-9-14(6-7-17(18)28-2)11-25(20(27)15-10-23-30-24-15)16-5-3-4-8-22-19(16)26/h6-7,9-10,16H,1,3-5,8,11-12H2,2H3,(H,22,26)/t16-/m0/s1
• InChIKey: SDMFOSZCVMAUAW-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-1,2,5-thiadiazole-3-carboxamide
• 别名: N-{3-[(2-chloro-2-propen-1-yl)oxy]-4-methoxybenzyl}-N-[(3S)-2-oxo-3-azepanyl]-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.693015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3737228
• LogD (pH = 7.4): 2.373721
• Log P: 2.3737228
• 摩尔折射率: 115.4427 cm^3
• 极化性: 43.529957 Å^3
• 极化表面积: 93.65 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: 6
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.61
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 7