(15S)-10-(4-hydroxyphenyl)-13-(prop-2-en-1-yl)-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: 180778
• 分子式: C22H19N3O2S
• 平均质量: 389.47016
• 单一同位素质量: 389.11979786
• SMILES: C1(=S)N2[C@H](C(=O)N1CC=C)Cc1c(C2c2ccc(cc2)O)[nH]c2c1cccc2
• Canonical SMILES: C=CCN1C(=S)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H19N3O2S/c1-2-11-24-21(27)18-12-16-15-5-3-4-6-17(15)23-19(16)20(25(18)22(24)28)13-7-9-14(26)10-8-13/h2-10,18,20,23,26H,1,11-12H2/t18-,20?/m0/s1
• InChIKey: IGGRWIKPTSTCDN-LROBGIAVSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-10-(4-hydroxyphenyl)-13-(prop-2-en-1-yl)-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: (15S)-10-(4-hydroxyphenyl)-13-(prop-2-en-1-yl)-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: 164236688
• PubChem CID: 16395049

理论计算性质

• Acid pKa: 9.479413
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0939617
• LogD (pH = 7.4): 4.090426
• Log P: 4.094007
• 摩尔折射率: 112.8883 cm^3
• 极化性: 44.567993 Å^3
• 极化表面积: 59.57 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