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

• ChemBase编号: 197063
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: C\1(=C/c2[nH]c3c(c2CCNC(=O)C)cccc3)/C(=O)N(C(=S)NC1=O)CCCCCC
• Canonical SMILES: CCCCCCN1C(=S)NC(=O)/C(=C/c2[nH]c3c(c2CCNC(=O)C)cccc3)/C1=O
• InChI: InChI=1S/C23H28N4O3S/c1-3-4-5-8-13-27-22(30)18(21(29)26-23(27)31)14-20-17(11-12-24-15(2)28)16-9-6-7-10-19(16)25-20/h6-7,9-10,14,25H,3-5,8,11-13H2,1-2H3,(H,24,28)(H,26,29,31)/b18-14-
• InChIKey: PGSGBBIKGDXPAH-JXAWBTAJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252973
• PubChem CID: 6063009

理论计算性质

• Acid pKa: 7.6905737
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3592653
• LogD (pH = 7.4): 3.1849494
• Log P: 3.3620248
• 摩尔折射率: 125.7206 cm^3
• 极化性: 49.324284 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (2:1)
• 分类: Derivatives & analogs of Natural Compounds