N-[2-(2-{[(5Z)-1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 199193
• 分子式: C25H24N4O3S
• 平均质量: 460.54806
• 单一同位素质量: 460.15691165
• SMILES: N1(C(=S)NC(=O)/C(=C/c2[nH]c3c(c2CCNC(=O)C)cccc3)/C1=O)c1c(cc(cc1)C)C
• Canonical SMILES: CC(=O)NCCc1c(/C=C\2/C(=O)NC(=S)N(C2=O)c2ccc(cc2C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N4O3S/c1-14-8-9-22(15(2)12-14)29-24(32)19(23(31)28-25(29)33)13-21-18(10-11-26-16(3)30)17-6-4-5-7-20(17)27-21/h4-9,12-13,27H,10-11H2,1-3H3,(H,26,30)(H,28,31,33)/b19-13-
• InChIKey: QFMYNYBIAPWLCY-UYRXBGFRSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-{[(5Z)-1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(2-{[(5Z)-1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164255103
• PubChem CID: 5522504

理论计算性质

• Acid pKa: 7.20825
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.8254645
• LogD (pH = 7.4): 3.4340196
• Log P: 3.8337898
• 摩尔折射率: 132.505 cm^3
• 极化性: 51.392563 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5
• 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: Derivatives & analogs of Natural Compounds