N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 452082
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2c(cc3c(c2)CCC3)OC)ccc1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C21H23N3O3/c1-27-19-12-15-5-2-4-14(15)10-17(19)13-23-20(25)16-6-3-7-18(11-16)24-9-8-22-21(24)26/h3,6-7,10-12H,2,4-5,8-9,13H2,1H3,(H,22,26)(H,23,25)
• InChIKey: LUWDPKSHIBFIBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.53371
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4424314
• LogD (pH = 7.4): 2.4424314
• Log P: 2.4424317
• 摩尔折射率: 103.5734 cm^3
• 极化性: 38.882835 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.87
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5