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

• ChemBase编号: 842138
• 分子式: C28H32FN3O4S
• 平均质量: 525.6347832
• 单一同位素质量: 525.20975574
• SMILES: N(C(=O)Cc1ccc(F)cc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN([C@H]1CCCCNC1=O)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C28H32FN3O4S/c1-19-26(37-18-31-19)12-14-36-24-11-8-21(15-25(24)35-2)17-32(23-5-3-4-13-30-28(23)34)27(33)16-20-6-9-22(29)10-7-20/h6-11,15,18,23H,3-5,12-14,16-17H2,1-2H3,(H,30,34)/t23-/m0/s1
• InChIKey: OBULSRBPUFETRH-QHCPKHFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.307404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6947567
• LogD (pH = 7.4): 3.6959958
• Log P: 3.696012
• 摩尔折射率: 140.4894 cm^3
• 极化性: 53.81061 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.76
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9