1-(naphthalen-1-ylmethyl)-N-{1-oxaspiro[4.4]nonan-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 770673
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NC1CC2(OC1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C22H24N4O2/c27-21(23-18-12-22(28-15-18)10-3-4-11-22)20-14-26(25-24-20)13-17-8-5-7-16-6-1-2-9-19(16)17/h1-2,5-9,14,18H,3-4,10-13,15H2,(H,23,27)
• InChIKey: IGJJOLBCNVHRSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(naphthalen-1-ylmethyl)-N-{1-oxaspiro[4.4]nonan-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(naphthalen-1-ylmethyl)-N-{1-oxaspiro[4.4]nonan-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(1-naphthylmethyl)-N-1-oxaspiro[4.4]non-3-yl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.803391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3740432
• LogD (pH = 7.4): 3.3740284
• Log P: 3.3740435
• 摩尔折射率: 117.8972 cm^3
• 极化性: 41.92357 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.12
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4