6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one

• ChemBase编号: 473310
• 分子式: C31H33FN4O5
• 平均质量: 560.6159232
• 单一同位素质量: 560.2434984
• SMILES: N1(C(=O)C2CN(C(=O)C2)Cc2cnccc2)CC(=O)N(CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)C1CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C31H33FN4O5/c1-40-26-10-8-22(9-11-26)15-35-18-27(41-21-24-6-2-3-7-28(24)32)19-36(20-30(35)38)31(39)25-13-29(37)34(17-25)16-23-5-4-12-33-14-23/h2-12,14,25,27H,13,15-21H2,1H3
• InChIKey: XIZHGKSCTMYSTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one
• 别名: 6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-4-{[5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.400934
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4912909
• LogD (pH = 7.4): 1.5625557
• Log P: 1.5635653
• 摩尔折射率: 149.6615 cm^3
• 极化性: 57.627914 Å^3
• 极化表面积: 92.28 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: 6
• 质子供体: 0
• Log P: 4.91
• LOG S: -2.55
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 8