N-{[4-hydroxy-1-(1H-pyrrole-2-carbonyl)azepan-4-yl]methyl}-2-methoxybenzamide

• ChemBase编号: 631907
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C(=O)(N1CCC(CNC(=O)c2c(OC)cccc2)(O)CCC1)c1[nH]ccc1
• Canonical SMILES: COc1ccccc1C(=O)NCC1(O)CCCN(CC1)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C20H25N3O4/c1-27-17-8-3-2-6-15(17)18(24)22-14-20(26)9-5-12-23(13-10-20)19(25)16-7-4-11-21-16/h2-4,6-8,11,21,26H,5,9-10,12-14H2,1H3,(H,22,24)
• InChIKey: PJPXBERRSCUPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-hydroxy-1-(1H-pyrrole-2-carbonyl)azepan-4-yl]methyl}-2-methoxybenzamide
• IUPAC传统名: N-{[4-hydroxy-1-(1H-pyrrole-2-carbonyl)azepan-4-yl]methyl}-2-methoxybenzamide
• 别名: N-{[4-hydroxy-1-(1H-pyrrol-2-ylcarbonyl)-4-azepanyl]methyl}-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.531936
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.74868023
• LogD (pH = 7.4): 0.7486801
• Log P: 0.7486804
• 摩尔折射率: 102.3519 cm^3
• 极化性: 38.632412 Å^3
• 极化表面积: 94.66 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: 4
• 质子供体: 3
• Log P: -1.01
• LOG S: -2.36
• 极化表面积: 94.66 Å^2
• 可自由旋转的化学键: 5