2-(morpholin-4-ylmethyl)-N-[3-(prop-2-en-1-yloxy)phenyl]-1,4-oxazepane-4-carboxamide

• ChemBase编号: 675899
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(=O)(N1CC(OCCC1)CN1CCOCC1)Nc1cc(OCC=C)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)NC(=O)N1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C20H29N3O4/c1-2-10-26-18-6-3-5-17(14-18)21-20(24)23-7-4-11-27-19(16-23)15-22-8-12-25-13-9-22/h2-3,5-6,14,19H,1,4,7-13,15-16H2,(H,21,24)
• InChIKey: KUEZZUKWBLHLQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-ylmethyl)-N-[3-(prop-2-en-1-yloxy)phenyl]-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 2-(morpholin-4-ylmethyl)-N-[3-(prop-2-en-1-yloxy)phenyl]-1,4-oxazepane-4-carboxamide
• 别名: N-[3-(allyloxy)phenyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.987912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.697947
• LogD (pH = 7.4): 1.5630782
• Log P: 1.5997118
• 摩尔折射率: 105.7207 cm^3
• 极化性: 40.34106 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.32
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6