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

• ChemBase编号: 640377
• 分子式: C28H30N4O4
• 平均质量: 486.5622
• 单一同位素质量: 486.22670546
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2cc(OCC3COCC3)ccc2)Cc2ncccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N1CCNC1=O)N(Cc1cccc(c1)OCC1CCOC1)Cc1ccccn1
• InChI: InChI=1S/C28H30N4O4/c33-27(23-6-4-8-25(16-23)32-13-12-30-28(32)34)31(18-24-7-1-2-11-29-24)17-21-5-3-9-26(15-21)36-20-22-10-14-35-19-22/h1-9,11,15-16,22H,10,12-14,17-20H2,(H,30,34)
• InChIKey: GUGSURNNMCGMNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2478101
• LogD (pH = 7.4): 2.2652423
• Log P: 2.2654696
• 摩尔折射率: 136.1161 cm^3
• 极化性: 52.10657 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -6.2
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 9