N-cyclopentyl-N-{[3-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 396126
• 分子式: C31H33N3O3
• 平均质量: 495.61202
• 单一同位素质量: 495.25219193
• SMILES: C(=O)(N(Cc1cc(OC2Cc3c(C2)cccc3)ccc1)C1CCCC1)c1cc(N2C(=O)NCC2)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N(C1CCCC1)Cc1cccc(c1)OC1Cc2c(C1)cccc2
• InChI: InChI=1S/C31H33N3O3/c35-30(25-10-6-13-27(18-25)33-16-15-32-31(33)36)34(26-11-3-4-12-26)21-22-7-5-14-28(17-22)37-29-19-23-8-1-2-9-24(23)20-29/h1-2,5-10,13-14,17-18,26,29H,3-4,11-12,15-16,19-21H2,(H,32,36)
• InChIKey: JXZSVLIQCUSSBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[3-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-cyclopentyl-N-{[3-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-cyclopentyl-N-[3-(2,3-dihydro-1H-inden-2-yloxy)benzyl]-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1259136
• LogD (pH = 7.4): 5.125914
• Log P: 5.125914
• 摩尔折射率: 144.3495 cm^3
• 极化性: 55.106354 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.26
• LOG S: -8.23
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7