N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 389596
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2cc3c(OCCCO3)cc2)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C21H23N3O4/c1-14-3-5-16(12-17(14)24-8-7-22-21(24)26)20(25)23-13-15-4-6-18-19(11-15)28-10-2-9-27-18/h3-6,11-12H,2,7-10,13H2,1H3,(H,22,26)(H,23,25)
• InChIKey: ZVSTYEKHSBPXFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.809369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6789309
• LogD (pH = 7.4): 1.678931
• Log P: 1.678931
• 摩尔折射率: 105.093 cm^3
• 极化性: 39.657593 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.55
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4