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

• ChemBase编号: 201290
• 分子式: C25H24N4O4S
• 平均质量: 476.54746
• 单一同位素质量: 476.15182627
• SMILES: N1(C(=S)NC(=O)/C(=C/c2[nH]c3c(c2CCNC(=O)CC)cccc3)/C1=O)c1c(OC)cccc1
• Canonical SMILES: CCC(=O)NCCc1c(/C=C\2/C(=O)NC(=S)N(C2=O)c2ccccc2OC)[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N4O4S/c1-3-22(30)26-13-12-16-15-8-4-5-9-18(15)27-19(16)14-17-23(31)28-25(34)29(24(17)32)20-10-6-7-11-21(20)33-2/h4-11,14,27H,3,12-13H2,1-2H3,(H,26,30)(H,28,31,34)/b17-14-
• InChIKey: FIVBXYXCARQNKW-VKAVYKQESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257200
• PubChem CID: 5573502

理论计算性质

• Acid pKa: 7.200273
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.3413346
• LogD (pH = 7.4): 2.94531
• Log P: 3.3498116
• 摩尔折射率: 133.5127 cm^3
• 极化性: 52.21644 Å^3
• 极化表面积: 103.53 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