5-(4,4-dimethyl-2-sulfanylidene-2,4-dihydro-1H-3,1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 4333
• 分子式: C16H15N3OS
• 平均质量: 297.3748
• 单一同位素质量: 297.09358312
• SMILES: CC1(c2cc(ccc2NC(=S)O1)c1ccc(n1C)C#N)C
• Canonical SMILES: N#Cc1ccc(n1C)c1ccc2c(c1)C(C)(C)OC(=S)N2
• InChI: InChI=1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)
• InChIKey: PYVFWTPEBMRKSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4,4-dimethyl-2-sulfanylidene-2,4-dihydro-1H-3,1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: @tanaproget
• 别名: Tanaproget

登记号

• PubChem SID: 46509047; 160967765
• PubChem CID: 4369524

理论计算性质

JChem

• Acid pKa: 10.790696
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8153777
• LogD (pH = 7.4): 3.815212
• Log P: 3.8153799
• 摩尔折射率: 88.4154 cm^3
• 极化性: 34.508812 Å^3
• 极化表面积: 49.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.72
• LOG S: -3.98
• 溶解度: 3.11e-02 g/l

详细说明

DrugBank - DB04787

Drug information: experimental