13-butyl-10-methyl-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: 195017
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: C1(=S)N2C(C(=O)N1CCCC)Cc1c([nH]c3c1cccc3)C2C
• Canonical SMILES: CCCCN1C(=S)N2C(C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N3OS/c1-3-4-9-20-17(22)15-10-13-12-7-5-6-8-14(12)19-16(13)11(2)21(15)18(20)23/h5-8,11,15,19H,3-4,9-10H2,1-2H3
• InChIKey: PIHVTNWTSQZBGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-butyl-10-methyl-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-butyl-10-methyl-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: 164250927
• PubChem CID: 3839212

理论计算性质

• Acid pKa: 14.939975
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.6225562
• LogD (pH = 7.4): 3.6225562
• Log P: 3.6225562
• 摩尔折射率: 95.7543 cm^3
• 极化性: 38.30169 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds