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

• ChemBase编号: 316470
• 分子式: C28H30N4O5
• 平均质量: 502.5616
• 单一同位素质量: 502.22162008
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2cnccc2)Cc2cc(c(OC3CCOC3)cc2)OC)ccc1
• Canonical SMILES: COc1cc(ccc1OC1CCOC1)CN(C(=O)c1cccc(c1)N1CCNC1=O)Cc1cccnc1
• InChI: InChI=1S/C28H30N4O5/c1-35-26-14-20(7-8-25(26)37-24-9-13-36-19-24)17-31(18-21-4-3-10-29-16-21)27(33)22-5-2-6-23(15-22)32-12-11-30-28(32)34/h2-8,10,14-16,24H,9,11-13,17-19H2,1H3,(H,30,34)
• InChIKey: DGJDBHIJVSKZBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8365265
• LogD (pH = 7.4): 1.9077686
• Log P: 1.908778
• 摩尔折射率: 138.1179 cm^3
• 极化性: 52.79779 Å^3
• 极化表面积: 93.23 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: 1
• Log P: 0.94
• LOG S: -4.97
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 8