3-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzoic acid

• ChemBase编号: 632527
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(CC(OCCC1)CN1CCOCC1)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C18H26N2O4/c21-18(22)16-4-1-3-15(11-16)12-20-5-2-8-24-17(14-20)13-19-6-9-23-10-7-19/h1,3-4,11,17H,2,5-10,12-14H2,(H,21,22)
• InChIKey: MNYBSPWKOALXQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzoic acid
• 别名: 3-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5359719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6788245
• LogD (pH = 7.4): -1.4781592
• Log P: -1.4693998
• 摩尔折射率: 92.5606 cm^3
• 极化性: 35.895153 Å^3
• 极化表面积: 62.24 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: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.13
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5