N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-4-(2,5-dimethoxybenzoyl)benzamide

• ChemBase编号: 359915
• 分子式: C31H32N4O5S
• 平均质量: 572.67458
• 单一同位素质量: 572.20934114
• SMILES: n1(c(nnc1CNC(=O)c1ccc(C(=O)c2c(ccc(c2)OC)OC)cc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1C(=O)c1ccc(cc1)C(=O)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1)OC
• InChI: InChI=1S/C31H32N4O5S/c1-38-24-14-15-27(39-2)26(17-24)29(36)22-10-12-23(13-11-22)30(37)32-18-28-33-34-31(41-20-25-9-6-16-40-25)35(28)19-21-7-4-3-5-8-21/h3-5,7-8,10-15,17,25H,6,9,16,18-20H2,1-2H3,(H,32,37)
• InChIKey: VUMFJYJKVFJSDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-4-(2,5-dimethoxybenzoyl)benzamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-4-(2,5-dimethoxybenzoyl)benzamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-(2,5-dimethoxybenzoyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.195462
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.3297844
• LogD (pH = 7.4): 4.32981
• Log P: 4.3298106
• 摩尔折射率: 160.845 cm^3
• 极化性: 60.821342 Å^3
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.27
• LOG S: -6.55
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 10