(2E)-3-(3-fluorophenyl)-N-{[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]prop-2-enamide

• ChemBase编号: 605578
• 分子式: C29H30FN3O4
• 平均质量: 503.5646032
• 单一同位素质量: 503.22203468
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCc2cnccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1cccnc1)CN([C@H]1CCCCNC1=O)C(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C29H30FN3O4/c1-36-26-12-10-22(17-27(26)37-20-23-7-5-14-31-18-23)19-33(25-9-2-3-15-32-29(25)35)28(34)13-11-21-6-4-8-24(30)16-21/h4-8,10-14,16-18,25H,2-3,9,15,19-20H2,1H3,(H,32,35)/b13-11+/t25-/m0/s1
• InChIKey: GYPAZEUJYVCIKK-BVYAJCBJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.22242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7324312
• LogD (pH = 7.4): 3.7913485
• Log P: 3.7921681
• 摩尔折射率: 139.5774 cm^3
• 极化性: 53.243805 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.13
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8