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

• ChemBase编号: 712949
• 分子式: C23H27ClN2O4S
• 平均质量: 462.98948
• 单一同位素质量: 462.13800603
• SMILES: N(C(=O)c1sc(cc1)C)([C@@H]1C(=O)NCCCC1)Cc1cc(OCC(=C)Cl)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN(C(=O)c1ccc(s1)C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C23H27ClN2O4S/c1-15(24)14-30-20-12-17(8-9-19(20)29-3)13-26(18-6-4-5-11-25-22(18)27)23(28)21-10-7-16(2)31-21/h7-10,12,18H,1,4-6,11,13-14H2,2-3H3,(H,25,27)/t18-/m0/s1
• InChIKey: FNPMNGHHABDSJO-SFHVURJKSA-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)-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• IUPAC传统名: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• 别名: N-{3-[(2-chloro-2-propen-1-yl)oxy]-4-methoxybenzyl}-5-methyl-N-[(3S)-2-oxo-3-azepanyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.367421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.164163
• LogD (pH = 7.4): 4.1641626
• Log P: 4.164163
• 摩尔折射率: 122.9847 cm^3
• 极化性: 46.917202 Å^3
• 极化表面积: 67.87 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: 4.45
• LOG S: -5.32
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7