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

• ChemBase编号: 200520
• 分子式: C24H22N4O4S
• 平均质量: 462.52088
• 单一同位素质量: 462.1361762
• SMILES: N1(C(=S)NC(=O)/C(=C/c2[nH]c3c(c2CCNC(=O)C)cccc3)/C1=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C(=S)NC(=O)/C(=C/c2[nH]c3c(c2CCNC(=O)C)cccc3)/C1=O
• InChI: InChI=1S/C24H22N4O4S/c1-14(29)25-12-11-16-15-7-3-4-8-18(15)26-19(16)13-17-22(30)27-24(33)28(23(17)31)20-9-5-6-10-21(20)32-2/h3-10,13,26H,11-12H2,1-2H3,(H,25,29)(H,27,30,33)/b17-13-
• InChIKey: LEQRXCGNCFCYJS-LGMDPLHJSA-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]acetamide
• 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]acetamide

登记号

• PubChem SID: 164256430
• PubChem CID: 5573229

理论计算性质

• Acid pKa: 7.200273
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6407988
• LogD (pH = 7.4): 2.2447743
• Log P: 2.6492758
• 摩尔折射率: 128.8858 cm^3
• 极化性: 50.37395 Å^3
• 极化表面积: 103.53 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