2-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-diazepan-6-yl}acetic acid

• ChemBase编号: 625118
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1c(onc1C)c1cnc(N2CC(CC(=O)O)CNCC2)cc1
• Canonical SMILES: OC(=O)CC1CNCCN(C1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C15H19N5O3/c1-10-18-15(23-19-10)12-2-3-13(17-8-12)20-5-4-16-7-11(9-20)6-14(21)22/h2-3,8,11,16H,4-7,9H2,1H3,(H,21,22)
• InChIKey: FSIGRPMGJYTJFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-diazepan-6-yl}acetic acid
• IUPAC传统名: {1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-diazepan-6-yl}acetic acid
• 别名: {1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-diazepan-6-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.0379567
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5971464
• LogD (pH = 7.4): -1.5867409
• Log P: -1.5860021
• 摩尔折射率: 95.2889 cm^3
• 极化性: 31.97365 Å^3
• 极化表面积: 104.38 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: 7
• 质子供体: 2
• Log P: 0.53
• LOG S: -4.04
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 4