1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[2-(1H-1,2,3,4-tetrazol-5-yl)acetyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 585253
• 分子式: C14H19N7O4
• 平均质量: 349.34516
• 单一同位素质量: 349.14985212
• SMILES: n1n[nH]c(n1)CC(=O)N1CC(C(=O)O)CN(Cc2nc(oc2)C)CC1
• Canonical SMILES: Cc1occ(n1)CN1CCN(CC(C1)C(=O)O)C(=O)Cc1[nH]nnn1
• InChI: InChI=1S/C14H19N7O4/c1-9-15-11(8-25-9)7-20-2-3-21(6-10(5-20)14(23)24)13(22)4-12-16-18-19-17-12/h8,10H,2-7H2,1H3,(H,23,24)(H,16,17,18,19)
• InChIKey: KOOZLJGWWBAMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[2-(1H-1,2,3,4-tetrazol-5-yl)acetyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[2-(1H-1,2,3,4-tetrazol-5-yl)acetyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(1H-tetrazol-5-ylacetyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1503575
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -5.3275566
• LogD (pH = 7.4): -6.4597406
• Log P: -4.352429
• 摩尔折射率: 86.8505 cm^3
• 极化性: 32.06924 Å^3
• 极化表面积: 141.34 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: 9
• 质子供体: 2
• Log P: -2.15
• LOG S: -1.21
• 极化表面积: 141.34 Å^2
• 可自由旋转的化学键: 5