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

• ChemBase编号: 840586
• 分子式: C31H33FN2O4
• 平均质量: 516.6031232
• 单一同位素质量: 516.24243577
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N(Cc2cc(OCCc3c(F)cccc3)ccc2)CC2OCCC2)ccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C31H33FN2O4/c32-29-13-2-1-8-24(29)15-18-38-27-11-3-7-23(19-27)21-33(22-28-12-6-17-37-28)31(36)25-9-4-10-26(20-25)34-16-5-14-30(34)35/h1-4,7-11,13,19-20,28H,5-6,12,14-18,21-22H2
• InChIKey: OJAVZSGSUMLGGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-3-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-3-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]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): 4.741245
• LogD (pH = 7.4): 4.741245
• Log P: 4.741245
• 摩尔折射率: 144.7185 cm^3
• 极化性: 55.132126 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 5.9
• LOG S: -6.9
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 10