4-methyl-3-(2-oxoimidazolidin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide

• ChemBase编号: 346971
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCC2Cc3c(OCC2)cccc3)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H25N3O3/c1-15-6-7-18(13-19(15)25-10-9-23-22(25)27)21(26)24-14-16-8-11-28-20-5-3-2-4-17(20)12-16/h2-7,13,16H,8-12,14H2,1H3,(H,23,27)(H,24,26)
• InChIKey: QUBZBJONVFDKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide
• 别名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.824756
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5728369
• LogD (pH = 7.4): 2.5728374
• Log P: 2.5728374
• 摩尔折射率: 107.8294 cm^3
• 极化性: 40.803005 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -4.07
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4