N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase编号: 504392
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: n1(c(nnc1C)SCCNC(=O)C1Oc2c(N(C1)C)cccc2)CC
• Canonical SMILES: CCn1c(SCCNC(=O)C2CN(C)c3c(O2)cccc3)nnc1C
• InChI: InChI=1S/C17H23N5O2S/c1-4-22-12(2)19-20-17(22)25-10-9-18-16(23)15-11-21(3)13-7-5-6-8-14(13)24-15/h5-8,15H,4,9-11H2,1-3H3,(H,18,23)
• InChIKey: XRBRZCSUWMYESD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.428664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.337429
• LogD (pH = 7.4): 1.3378903
• Log P: 1.3378962
• 摩尔折射率: 101.311 cm^3
• 极化性: 37.66501 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.93
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6