4-methyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase编号: 318120
• 分子式: C12H14N6O2
• 平均质量: 274.27856
• 单一同位素质量: 274.11782372
• SMILES: C1(Oc2c(N(C1)C)cccc2)C(=O)NCc1nnn[nH]1
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)NCc1nnn[nH]1
• InChI: InChI=1S/C12H14N6O2/c1-18-7-10(20-9-5-3-2-4-8(9)18)12(19)13-6-11-14-16-17-15-11/h2-5,10H,6-7H2,1H3,(H,13,19)(H,14,15,16,17)
• InChIKey: XZNATAITTKPNLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC传统名: 4-methyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• 别名: 4-methyl-N-(1H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

理论计算性质

JChem

• Log P: -0.087804094
• 摩尔折射率: 73.7298 cm^3
• 极化性: 26.577606 Å^3
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 4.1133423
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2890654
• LogD (pH = 7.4): -1.6906897

Provided by Chembridge

• Log P: -0.9
• LOG S: -1.74
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2