(15S)-13-(prop-2-en-1-yl)-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

• ChemBase编号: 182737
• 分子式: C25H25N3O4S
• 平均质量: 463.5487
• 单一同位素质量: 463.1565773
• SMILES: C1(=S)N2C(c3c(C[C@H]2C(=O)N1CC=C)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: C=CCN1C(=O)[C@H]2N(C1=S)C(c1cc(OC)c(c(c1)OC)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C25H25N3O4S/c1-5-10-27-24(29)18-13-16-15-8-6-7-9-17(15)26-21(16)22(28(18)25(27)33)14-11-19(30-2)23(32-4)20(12-14)31-3/h5-9,11-12,18,22,26H,1,10,13H2,2-4H3/t18-,22?/m0/s1
• InChIKey: XEBXJYUSOZNJQA-HXBUSHRASA-N

名称和登记号

名称

• IUPAC标准名: (15S)-13-(prop-2-en-1-yl)-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-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)-13-(prop-2-en-1-yl)-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-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: 164238647
• PubChem CID: 16395524

理论计算性质

• Acid pKa: 14.866848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9245584
• LogD (pH = 7.4): 3.9245584
• Log P: 3.9245584
• 摩尔折射率: 130.297 cm^3
• 极化性: 51.492188 Å^3
• 极化表面积: 67.03 Å^2
• 可自由旋转的化学键: 6
• 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