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

• ChemBase编号: 749415
• 分子式: C29H32N2O4S
• 平均质量: 504.64038
• 单一同位素质量: 504.20827851
• SMILES: C(=O)(N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1)c1cc(N2C(=O)CCC2)ccc1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)c1cccc(c1)N1CCCC1=O)C1CCCC1
• InChI: InChI=1S/C29H32N2O4S/c1-34-26-14-13-21(17-27(26)35-20-25-11-6-16-36-25)19-31(23-8-2-3-9-23)29(33)22-7-4-10-24(18-22)30-15-5-12-28(30)32/h4,6-7,10-11,13-14,16-18,23H,2-3,5,8-9,12,15,19-20H2,1H3
• InChIKey: SCCQBEAWQJWATL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0012045
• LogD (pH = 7.4): 5.0012045
• Log P: 5.0012045
• 摩尔折射率: 141.2587 cm^3
• 极化性: 54.18851 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 5.55
• LOG S: -6.36
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8