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

• ChemBase编号: 652865
• 分子式: C25H33N3O4S
• 平均质量: 471.61222
• 单一同位素质量: 471.21917755
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)CCC=C)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: C=CCCC(=O)N([C@H]1CCCCNC1=O)Cc1ccc(c(c1)OC)OCCc1scnc1C
• InChI: InChI=1S/C25H33N3O4S/c1-4-5-9-24(29)28(20-8-6-7-13-26-25(20)30)16-19-10-11-21(22(15-19)31-3)32-14-12-23-18(2)27-17-33-23/h4,10-11,15,17,20H,1,5-9,12-14,16H2,2-3H3,(H,26,30)/t20-/m0/s1
• InChIKey: JPNVUWPPCRVAJB-FQEVSTJZSA-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]pent-4-enamide
• 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]pent-4-enamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-4-pentenamide

理论计算性质

JChem

• Acid pKa: 13.971473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0034
• LogD (pH = 7.4): 3.0046394
• Log P: 3.0046554
• 摩尔折射率: 129.4241 cm^3
• 极化性: 49.817326 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.98
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 10