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

• ChemBase编号: 371961
• 分子式: C30H31FN2O4
• 平均质量: 502.5765432
• 单一同位素质量: 502.2267857
• SMILES: N(C(=O)c1ccc(N2C(=O)CCC2)cc1)(Cc1ccc(OCc2cc(F)ccc2)cc1)CC1OCCC1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)c1ccc(cc1)N1CCCC1=O)CC1CCCO1
• InChI: InChI=1S/C30H31FN2O4/c31-25-5-1-4-23(18-25)21-37-27-14-8-22(9-15-27)19-32(20-28-6-3-17-36-28)30(35)24-10-12-26(13-11-24)33-16-2-7-29(33)34/h1,4-5,8-15,18,28H,2-3,6-7,16-17,19-21H2
• InChIKey: HIMJRMSAKLVZSM-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)-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-{4-[(3-fluorobenzyl)oxy]benzyl}-4-(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: 53.363533 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: -6.56
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9