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

• ChemBase编号: 760739
• 分子式: C28H29N3O4
• 平均质量: 471.54756
• 单一同位素质量: 471.21580642
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N(Cc2ncccc2)Cc2ccc(OC3CCOC3)cc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N1CCCC1=O)N(Cc1ccccn1)Cc1ccc(cc1)OC1CCOC1
• InChI: InChI=1S/C28H29N3O4/c32-27-8-4-15-31(27)24-7-3-5-22(17-24)28(33)30(19-23-6-1-2-14-29-23)18-21-9-11-25(12-10-21)35-26-13-16-34-20-26/h1-3,5-7,9-12,14,17,26H,4,8,13,15-16,18-20H2
• InChIKey: FBJFBFIGRZGALF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6386588
• LogD (pH = 7.4): 2.6560912
• Log P: 2.6563184
• 摩尔折射率: 132.4234 cm^3
• 极化性: 50.966553 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -4.89
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8