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

• ChemBase编号: 317499
• 分子式: C30H31FN2O4
• 平均质量: 502.5765432
• 单一同位素质量: 502.2267857
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N(Cc2ccc(OCc3cc(F)ccc3)cc2)CC2OCCC2)ccc1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)c1cccc(c1)N1CCCC1=O)CC1CCCO1
• InChI: InChI=1S/C30H31FN2O4/c31-25-7-1-5-23(17-25)21-37-27-13-11-22(12-14-27)19-32(20-28-9-4-16-36-28)30(35)24-6-2-8-26(18-24)33-15-3-10-29(33)34/h1-2,5-8,11-14,17-18,28H,3-4,9-10,15-16,19-21H2
• InChIKey: DROKANIFBPGZFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-3-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-3-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-{4-[(3-fluorobenzyl)oxy]benzyl}-3-(2-oxo-1-pyrrolidinyl)-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4525833
• LogD (pH = 7.4): 4.452584
• Log P: 4.452584
• 摩尔折射率: 139.9635 cm^3
• 极化性: 53.363705 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: 5.57
• LOG S: -6.59
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9