N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide

• ChemBase编号: 736581
• 分子式: C25H29N3O4S2
• 平均质量: 499.64546
• 单一同位素质量: 499.15994842
• SMILES: N(C(=O)c1sccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1cccs1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C25H29N3O4S2/c1-17-22(34-16-27-17)10-12-32-20-9-8-18(14-21(20)31-2)15-28(25(30)23-7-5-13-33-23)19-6-3-4-11-26-24(19)29/h5,7-9,13-14,16,19H,3-4,6,10-12,15H2,1-2H3,(H,26,29)/t19-/m0/s1
• InChIKey: HVWHLKJQDOPQHE-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• IUPAC传统名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.537927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4847708
• LogD (pH = 7.4): 3.4860098
• Log P: 3.486026
• 摩尔折射率: 133.1115 cm^3
• 极化性: 50.77892 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.33
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8