4-{3-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propoxy}benzamide

• ChemBase编号: 673836
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: C(=O)(c1ccc(cc1)OCCCN1CCC(O)(CO)CCC1)N
• Canonical SMILES: OCC1(O)CCCN(CC1)CCCOc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C17H26N2O4/c18-16(21)14-3-5-15(6-4-14)23-12-2-10-19-9-1-7-17(22,13-20)8-11-19/h3-6,20,22H,1-2,7-13H2,(H2,18,21)
• InChIKey: VIJSIWCGMWORPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propoxy}benzamide
• IUPAC传统名: 4-{3-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propoxy}benzamide
• 别名: 4-{3-[4-hydroxy-4-(hydroxymethyl)-1-azepanyl]propoxy}benzamide

理论计算性质

JChem

• Acid pKa: 13.770156
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3737268
• LogD (pH = 7.4): -1.7683586
• Log P: -0.18609193
• 摩尔折射率: 89.0349 cm^3
• 极化性: 34.30576 Å^3
• 极化表面积: 96.02 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: 0.1
• LOG S: -2.95
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 7