5-methyl-2-[2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenol

• ChemBase编号: 712330
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C(=O)(c1c(cc(cc1)C)O)N1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C18H26N2O4/c1-14-3-4-16(17(21)11-14)18(22)20-5-2-8-24-15(13-20)12-19-6-9-23-10-7-19/h3-4,11,15,21H,2,5-10,12-13H2,1H3
• InChIKey: KSPBREMUTPGWLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenol
• IUPAC传统名: 5-methyl-2-[2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenol
• 别名: 5-methyl-2-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.281347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9348513
• LogD (pH = 7.4): 1.7426845
• Log P: 1.7246757
• 摩尔折射率: 92.6556 cm^3
• 极化性: 35.419987 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.39
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3