N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 729859
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2c(cc3c(c2)OCCO3)OC)ccc1C
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C21H23N3O5/c1-13-3-4-14(9-16(13)24-6-5-22-21(24)26)20(25)23-12-15-10-18-19(11-17(15)27-2)29-8-7-28-18/h3-4,9-11H,5-8,12H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: TUWXFQBJONUYHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.755261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4612998
• LogD (pH = 7.4): 1.4612999
• Log P: 1.4613
• 摩尔折射率: 106.6908 cm^3
• 极化性: 40.361282 Å^3
• 极化表面积: 89.13 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: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.2
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5