3-(3-chloro-4-methylphenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one

• ChemBase编号: 194557
• 分子式: C19H16ClN3OS
• 平均质量: 369.86784
• 单一同位素质量: 369.07026083
• SMILES: N1(C(=S)NC(C1=O)Cc1c[nH]c2c1cccc2)c1cc(c(cc1)C)Cl
• Canonical SMILES: S=C1NC(C(=O)N1c1ccc(c(c1)Cl)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H16ClN3OS/c1-11-6-7-13(9-15(11)20)23-18(24)17(22-19(23)25)8-12-10-21-16-5-3-2-4-14(12)16/h2-7,9-10,17,21H,8H2,1H3,(H,22,25)
• InChIKey: SVESGGSVJOBQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-4-methylphenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
• IUPAC传统名: 3-(3-chloro-4-methylphenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one

登记号

• PubChem SID: 164250467
• PubChem CID: 4585124

理论计算性质

• Acid pKa: 11.661837
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.762602
• LogD (pH = 7.4): 4.762579
• Log P: 4.7626023
• 摩尔折射率: 103.7567 cm^3
• 极化性: 41.172215 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds