4-(3-fluorophenyl)-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase编号: 566999
• 分子式: C34H34FN3O4
• 平均质量: 567.6498632
• 单一同位素质量: 567.2533348
• SMILES: N(C(=O)c1ccc(c2cc(F)ccc2)cc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)c1ccc(cc1)c1cccc(c1)F)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C34H34FN3O4/c1-41-32-21-24(11-16-31(32)42-20-17-29-9-2-4-18-36-29)23-38(30-10-3-5-19-37-33(30)39)34(40)26-14-12-25(13-15-26)27-7-6-8-28(35)22-27/h2,4,6-9,11-16,18,21-22,30H,3,5,10,17,19-20,23H2,1H3,(H,37,39)/t30-/m0/s1
• InChIKey: YWOYSXCEJZDGPJ-PMERELPUSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenyl)-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: 4-(3-fluorophenyl)-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: 3'-fluoro-N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 13.789221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.064673
• LogD (pH = 7.4): 5.249611
• Log P: 5.2526207
• 摩尔折射率: 159.1451 cm^3
• 极化性: 62.2111 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: 5.44
• LOG S: -7.61
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9