N-cyclopentyl-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 567356
• 分子式: C30H38N2O5
• 平均质量: 506.63312
• 单一同位素质量: 506.27807233
• SMILES: C(=O)(N(Cc1cc(c(OCC2OCCCC2)cc1)OC)C1CCCC1)c1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: COc1cc(ccc1OCC1CCCCO1)CN(C(=O)c1ccc(cc1)N1CCCC1=O)C1CCCC1
• InChI: InChI=1S/C30H38N2O5/c1-35-28-19-22(11-16-27(28)37-21-26-9-4-5-18-36-26)20-32(24-7-2-3-8-24)30(34)23-12-14-25(15-13-23)31-17-6-10-29(31)33/h11-16,19,24,26H,2-10,17-18,20-21H2,1H3
• InChIKey: XKXFHSPKRIATLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-cyclopentyl-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-cyclopentyl-N-[3-methoxy-4-(tetrahydro-2H-pyran-2-ylmethoxy)benzyl]-4-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.227008
• LogD (pH = 7.4): 4.227008
• Log P: 4.227008
• 摩尔折射率: 142.6119 cm^3
• 极化性: 55.11616 Å^3
• 极化表面积: 68.31 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: 0
• Log P: 4.93
• LOG S: -5.65
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8