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

• ChemBase编号: 198545
• 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)CCc1ccccc1
• Canonical SMILES: CC(=O)NCCc1c(/C=C\2/C(=O)NC(=S)N(C2=O)CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N4O3S/c1-16(30)26-13-11-19-18-9-5-6-10-21(18)27-22(19)15-20-23(31)28-25(33)29(24(20)32)14-12-17-7-3-2-4-8-17/h2-10,15,27H,11-14H2,1H3,(H,26,30)(H,28,31,33)/b20-15-
• InChIKey: FBGJZTVDXFHAIA-HKWRFOASSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254455
• PubChem CID: 5581475

理论计算性质

• Acid pKa: 7.690036
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.15936
• LogD (pH = 7.4): 2.9848683
• Log P: 3.162123
• 摩尔折射率: 132.0126 cm^3
• 极化性: 51.559185 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 7
• 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