6-(hydroxymethyl)-N-[2-(3-methoxyphenyl)phenyl]-1,4-oxazepane-4-carboxamide

• ChemBase编号: 390025
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1c(c2cc(OC)ccc2)cccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1ccccc1c1cccc(c1)OC
• InChI: InChI=1S/C20H24N2O4/c1-25-17-6-4-5-16(11-17)18-7-2-3-8-19(18)21-20(24)22-9-10-26-14-15(12-22)13-23/h2-8,11,15,23H,9-10,12-14H2,1H3,(H,21,24)
• InChIKey: DLDZLZZYBCHQBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-N-[2-(3-methoxyphenyl)phenyl]-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-(hydroxymethyl)-N-[2-(3-methoxyphenyl)phenyl]-1,4-oxazepane-4-carboxamide
• 别名: 6-(hydroxymethyl)-N-(3'-methoxybiphenyl-2-yl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.752801
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9595002
• LogD (pH = 7.4): 1.9594984
• Log P: 1.9595003
• 摩尔折射率: 100.9147 cm^3
• 极化性: 39.59486 Å^3
• 极化表面积: 71.03 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: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.96
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4