2-(hydroxymethyl)-N-[4-(3-methoxyphenoxy)phenyl]azepane-1-carboxamide

• ChemBase编号: 454709
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(N1C(CO)CCCCC1)Nc1ccc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)Oc1ccc(cc1)NC(=O)N1CCCCCC1CO
• InChI: InChI=1S/C21H26N2O4/c1-26-19-7-5-8-20(14-19)27-18-11-9-16(10-12-18)22-21(25)23-13-4-2-3-6-17(23)15-24/h5,7-12,14,17,24H,2-4,6,13,15H2,1H3,(H,22,25)
• InChIKey: UYCPOOQSYGGBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-[4-(3-methoxyphenoxy)phenyl]azepane-1-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-[4-(3-methoxyphenoxy)phenyl]azepane-1-carboxamide
• 别名: 2-(hydroxymethyl)-N-[4-(3-methoxyphenoxy)phenyl]azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.822905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3319786
• LogD (pH = 7.4): 3.3319783
• Log P: 3.3319786
• 摩尔折射率: 104.8006 cm^3
• 极化性: 40.12909 Å^3
• 极化表面积: 71.03 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: 2
• Log P: 2.27
• LOG S: -3.84
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5