N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 737396
• 分子式: C30H38N2O6
• 平均质量: 522.63252
• 单一同位素质量: 522.27298695
• SMILES: C(=O)(N(Cc1cc(c(c(c1)OC)OCC1OCCC1)OC)C1CCCC1)c1cc(N2C(=O)CCC2)ccc1
• Canonical SMILES: COc1cc(cc(c1OCC1CCCO1)OC)CN(C(=O)c1cccc(c1)N1CCCC1=O)C1CCCC1
• InChI: InChI=1S/C30H38N2O6/c1-35-26-16-21(17-27(36-2)29(26)38-20-25-12-7-15-37-25)19-32(23-9-3-4-10-23)30(34)22-8-5-11-24(18-22)31-14-6-13-28(31)33/h5,8,11,16-18,23,25H,3-4,6-7,9-10,12-15,19-20H2,1-2H3
• InChIKey: VXSAXVVWKAYDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-cyclopentyl-N-[3,5-dimethoxy-4-(tetrahydro-2-furanylmethoxy)benzyl]-3-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6247678
• LogD (pH = 7.4): 3.6247678
• Log P: 3.6247678
• 摩尔折射率: 144.4741 cm^3
• 极化性: 55.807373 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.16
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 8