N-{[4-hydroxy-1-(1H-imidazol-4-ylmethyl)azepan-4-yl]methyl}-2-phenoxyacetamide

• ChemBase编号: 770189
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(c[nH]c1)CN1CCC(CNC(=O)COc2ccccc2)(O)CCC1
• Canonical SMILES: O=C(NCC1(O)CCCN(CC1)Cc1nc[nH]c1)COc1ccccc1
• InChI: InChI=1S/C19H26N4O3/c24-18(13-26-17-5-2-1-3-6-17)21-14-19(25)7-4-9-23(10-8-19)12-16-11-20-15-22-16/h1-3,5-6,11,15,25H,4,7-10,12-14H2,(H,20,22)(H,21,24)
• InChIKey: YKPGCRRKEJRYBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-hydroxy-1-(1H-imidazol-4-ylmethyl)azepan-4-yl]methyl}-2-phenoxyacetamide
• IUPAC传统名: N-{[4-hydroxy-1-(1H-imidazol-4-ylmethyl)azepan-4-yl]methyl}-2-phenoxyacetamide
• 别名: N-{[4-hydroxy-1-(1H-imidazol-4-ylmethyl)-4-azepanyl]methyl}-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.866702
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8540746
• LogD (pH = 7.4): -0.30069774
• Log P: 0.1756018
• 摩尔折射率: 98.6475 cm^3
• 极化性: 38.46156 Å^3
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.09
• LOG S: -3.05
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 7