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

• ChemBase编号: 201266
• 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)c1c(cc(cc1)C)C
• Canonical SMILES: CCC(=O)NCCc1c(/C=C\2/C(=O)NC(=S)N(C2=O)c2ccc(cc2C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C26H26N4O3S/c1-4-23(31)27-12-11-18-17-7-5-6-8-20(17)28-21(18)14-19-24(32)29-26(34)30(25(19)33)22-10-9-15(2)13-16(22)3/h5-10,13-14,28H,4,11-12H2,1-3H3,(H,27,31)(H,29,32,34)/b19-14-
• InChIKey: YQSNOISSIMPZFK-RGEXLXHISA-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]propanamide
• 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]propanamide

登记号

• PubChem SID: 164257176
• PubChem CID: 5573491

理论计算性质

• Acid pKa: 7.20825
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.526
• LogD (pH = 7.4): 4.1345553
• Log P: 4.5343256
• 摩尔折射率: 137.1319 cm^3
• 极化性: 53.236607 Å^3
• 极化表面积: 94.3 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds