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

• ChemBase编号: 487706
• 分子式: C29H32FN3O4S
• 平均质量: 537.6454832
• 单一同位素质量: 537.20975574
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN([C@H]1CCCCNC1=O)C(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C29H32FN3O4S/c1-20-27(38-19-32-20)13-15-37-25-11-9-22(17-26(25)36-2)18-33(24-8-3-4-14-31-29(24)35)28(34)12-10-21-6-5-7-23(30)16-21/h5-7,9-12,16-17,19,24H,3-4,8,13-15,18H2,1-2H3,(H,31,35)/b12-10+/t24-/m0/s1
• InChIKey: XEFYLJUKJUDSOF-YKATVRGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.289475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2198486
• LogD (pH = 7.4): 4.221088
• Log P: 4.221104
• 摩尔折射率: 146.1837 cm^3
• 极化性: 55.471127 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: 4.53
• LOG S: -5.83
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9