N-(4-ethenylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 623084
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CC(OCCC1)CN1CCOCC1)Nc1ccc(C=C)cc1
• Canonical SMILES: C=Cc1ccc(cc1)NC(=O)N1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C19H27N3O3/c1-2-16-4-6-17(7-5-16)20-19(23)22-8-3-11-25-18(15-22)14-21-9-12-24-13-10-21/h2,4-7,18H,1,3,8-15H2,(H,20,23)
• InChIKey: MEHVBPXKIUQIMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethenylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(4-ethenylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: 2-(morpholin-4-ylmethyl)-N-(4-vinylphenyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.516034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8610706
• LogD (pH = 7.4): 1.7262025
• Log P: 1.7628353
• 摩尔折射率: 99.7811 cm^3
• 极化性: 37.885223 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 0.88
• LOG S: -2.47
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4