N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide

• ChemBase编号: 387875
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: C1(=O)N(c2ccc(CC(=O)N(Cc3cc(OC(C)C)c(cc3)OC)C3CCCC3)cc2)CCN1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)Cc1ccc(cc1)N1CCNC1=O)C1CCCC1
• InChI: InChI=1S/C27H35N3O4/c1-19(2)34-25-16-21(10-13-24(25)33-3)18-30(22-6-4-5-7-22)26(31)17-20-8-11-23(12-9-20)29-15-14-28-27(29)32/h8-13,16,19,22H,4-7,14-15,17-18H2,1-3H3,(H,28,32)
• InChIKey: GNXDFILQIJDCHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-2-[4-(2-oxo-1-imidazolidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.609001
• LogD (pH = 7.4): 3.6090012
• Log P: 3.6090012
• 摩尔折射率: 131.6841 cm^3
• 极化性: 50.975883 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.81
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7