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

• ChemBase编号: 521496
• 分子式: C31H33FN2O4
• 平均质量: 516.6031232
• 单一同位素质量: 516.24243577
• SMILES: N(C(=O)c1ccc(N2C(=O)CCC2)cc1)(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C31H33FN2O4/c32-29-10-2-1-7-24(29)16-19-38-27-8-3-6-23(20-27)21-33(22-28-9-5-18-37-28)31(36)25-12-14-26(15-13-25)34-17-4-11-30(34)35/h1-3,6-8,10,12-15,20,28H,4-5,9,11,16-19,21-22H2
• InChIKey: SZWKLGFCWMVOGV-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)-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]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): 4.741245
• LogD (pH = 7.4): 4.741245
• Log P: 4.741245
• 摩尔折射率: 144.7185 cm^3
• 极化性: 55.131954 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: -6.79
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 10