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

• ChemBase编号: 486906
• 分子式: C33H32FN3O4
• 平均质量: 553.6232832
• 单一同位素质量: 553.23768474
• SMILES: N(C(=O)c1ccc(c2cc(F)ccc2)cc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCc2cnccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1cccnc1)CN(C(=O)c1ccc(cc1)c1cccc(c1)F)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C33H32FN3O4/c1-40-30-15-10-23(18-31(30)41-22-24-6-5-16-35-20-24)21-37(29-9-2-3-17-36-32(29)38)33(39)26-13-11-25(12-14-26)27-7-4-8-28(34)19-27/h4-8,10-16,18-20,29H,2-3,9,17,21-22H2,1H3,(H,36,38)/t29-/m0/s1
• InChIKey: HFPQBSCCYGTRIR-LJAQVGFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.71279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.874399
• LogD (pH = 7.4): 4.9333167
• Log P: 4.934136
• 摩尔折射率: 154.9679 cm^3
• 极化性: 60.44127 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: 5.11
• LOG S: -6.83
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8