N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase编号: 619236
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: C1(C(=O)N(Cc2n[nH]c(c2)COC)C)Oc2c(N(C1)C)cccc2
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)C1CN(C)c2c(O1)cccc2)C
• InChI: InChI=1S/C17H22N4O3/c1-20-10-16(24-15-7-5-4-6-14(15)20)17(22)21(2)9-12-8-13(11-23-3)19-18-12/h4-8,16H,9-11H2,1-3H3,(H,18,19)
• InChIKey: YUILEKDFNCBPKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.775174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9882967
• LogD (pH = 7.4): 0.9883309
• Log P: 0.98834944
• 摩尔折射率: 91.6487 cm^3
• 极化性: 34.468784 Å^3
• 极化表面积: 70.69 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: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.86
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5