2-(3-chlorophenoxy)-N-{2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}propanamide

• ChemBase编号: 641052
• 分子式: C20H27ClN6O3
• 平均质量: 434.91978
• 单一同位素质量: 434.18331643
• SMILES: c1(nnn(c1)CCNC(=O)C(Oc1cc(Cl)ccc1)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nnn(c1)CCNC(=O)C(Oc1cccc(c1)Cl)C
• InChI: InChI=1S/C20H27ClN6O3/c1-15(30-17-6-3-5-16(21)13-17)19(28)22-7-10-27-14-18(23-24-27)20(29)26-9-4-8-25(2)11-12-26/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,22,28)
• InChIKey: YLDRVWHYKWTFJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-N-{2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}propanamide
• IUPAC传统名: 2-(3-chlorophenoxy)-N-{2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}propanamide
• 别名: 2-(3-chlorophenoxy)-N-(2-{4-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.003654
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7990174
• LogD (pH = 7.4): 0.88748944
• Log P: 1.3227274
• 摩尔折射率: 125.3881 cm^3
• 极化性: 43.586647 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.79
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7