N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 390015
• 分子式: C29H31N3O5
• 平均质量: 501.57354
• 单一同位素质量: 501.22637111
• SMILES: N(C(=O)c1ccc(N2C(=O)CCC2)cc1)(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCOC1)CN(C(=O)c1ccc(cc1)N1CCCC1=O)Cc1cccnc1
• InChI: InChI=1S/C29H31N3O5/c1-35-27-16-21(6-11-26(27)37-25-12-15-36-20-25)18-31(19-22-4-2-13-30-17-22)29(34)23-7-9-24(10-8-23)32-14-3-5-28(32)33/h2,4,6-11,13,16-17,25H,3,5,12,14-15,18-20H2,1H3
• InChIKey: DJSXMYGWLRXXLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-4-(2-oxo-1-pyrrolidinyl)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.344924
• LogD (pH = 7.4): 2.416166
• Log P: 2.4171753
• 摩尔折射率: 139.4088 cm^3
• 极化性: 53.49232 Å^3
• 极化表面积: 81.2 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: 6
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.88
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 8