1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-(2-ethoxyethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 834350
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c1(cc(no1)CN1CC(C(=O)O)CN(CC1)CCOCC)C1CC1
• Canonical SMILES: CCOCCN1CCN(CC(C1)C(=O)O)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C17H27N3O4/c1-2-23-8-7-19-5-6-20(11-14(10-19)17(21)22)12-15-9-16(24-18-15)13-3-4-13/h9,13-14H,2-8,10-12H2,1H3,(H,21,22)
• InChIKey: OGZRBVIZSGYASU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-(2-ethoxyethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-(2-ethoxyethyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-[(5-cyclopropylisoxazol-3-yl)methyl]-4-(2-ethoxyethyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7901127
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9349474
• LogD (pH = 7.4): -1.9302561
• Log P: -1.9240361
• 摩尔折射率: 90.5467 cm^3
• 极化性: 34.860165 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.94
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 8