13-(oxolan-2-ylmethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

• ChemBase编号: 199503
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: N1(C(=S)N2C(C1=O)Cc1c([nH]c3c1cccc3)C2)CC1OCCC1
• Canonical SMILES: O=C1N(CC2CCCO2)C(=S)N2C1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C18H19N3O2S/c22-17-16-8-13-12-5-1-2-6-14(12)19-15(13)10-20(16)18(24)21(17)9-11-4-3-7-23-11/h1-2,5-6,11,16,19H,3-4,7-10H2
• InChIKey: BGOBQFWAGHLUTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(oxolan-2-ylmethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one
• IUPAC传统名: 13-(oxolan-2-ylmethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one

登记号

• PubChem SID: 164255413
• PubChem CID: 4315894

理论计算性质

• Acid pKa: 14.977732
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3006713
• LogD (pH = 7.4): 2.3006713
• Log P: 2.3006713
• 摩尔折射率: 95.7166 cm^3
• 极化性: 38.23595 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds