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

• ChemBase编号: 200239
• 分子式: C26H26N4O3S
• 平均质量: 474.57464
• 单一同位素质量: 474.17256171
• SMILES: N1(C(=S)NC(=O)/C(=C/c2[nH]c3c(c2CCNC(=O)CC)cccc3)/C1=O)CCc1ccccc1
• Canonical SMILES: CCC(=O)NCCc1c(/C=C\2/C(=O)NC(=S)N(C2=O)CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C26H26N4O3S/c1-2-23(31)27-14-12-19-18-10-6-7-11-21(18)28-22(19)16-20-24(32)29-26(34)30(25(20)33)15-13-17-8-4-3-5-9-17/h3-11,16,28H,2,12-15H2,1H3,(H,27,31)(H,29,32,34)/b20-16-
• InChIKey: BNOWOAZFMFGBNH-SILNSSARSA-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]propanamide
• 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]propanamide

登记号

• PubChem SID: 164256149
• PubChem CID: 5557927

理论计算性质

• Acid pKa: 7.690036
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.8598957
• LogD (pH = 7.4): 3.685404
• Log P: 3.8626587
• 摩尔折射率: 136.6395 cm^3
• 极化性: 53.403454 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 8
• 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