2,2-dimethyl-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide

• ChemBase编号: 752532
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: n1(c(nnc1CNC(=O)C1CC(OCC1)(C)C)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)C2CCOC(C2)(C)C)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C22H30N4O2S/c1-5-10-26-19(14-23-20(27)18-9-11-28-22(3,4)13-18)24-25-21(26)29-15-17-8-6-7-16(2)12-17/h5-8,12,18H,1,9-11,13-15H2,2-4H3,(H,23,27)
• InChIKey: ZPMIFDOOKKKAGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide
• IUPAC传统名: 2,2-dimethyl-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide
• 别名: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.310908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4317467
• LogD (pH = 7.4): 3.431772
• Log P: 3.4317727
• 摩尔折射率: 120.2755 cm^3
• 极化性: 45.56031 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -5.7
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8