N,N,4-trimethyl-3-({[2-(4H-1,2,4-triazol-4-yl)ethyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 639405
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCn1cnnc1)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCCn1cnnc1)C
• InChI: InChI=1S/C18H24N6O3/c1-22(2)18(26)13-4-5-16-15(8-13)23(3)14(10-27-16)9-17(25)19-6-7-24-11-20-21-12-24/h4-5,8,11-12,14H,6-7,9-10H2,1-3H3,(H,19,25)
• InChIKey: YGYBNPSIFKKFRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-({[2-(4H-1,2,4-triazol-4-yl)ethyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N,N,4-trimethyl-3-({[2-(1,2,4-triazol-4-yl)ethyl]carbamoyl}methyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N,N,4-trimethyl-3-(2-oxo-2-{[2-(4H-1,2,4-triazol-4-yl)ethyl]amino}ethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.922596
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.812216
• LogD (pH = 7.4): -0.81194574
• Log P: -0.8119423
• 摩尔折射率: 103.1824 cm^3
• 极化性: 37.625847 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.58
• LOG S: -1.88
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6