1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 431805
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)c1nnn(c1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C25H28N4O4/c1-31-19-10-8-18(9-11-19)25(12-4-5-13-25)17-26-24(30)21-15-29(28-27-21)14-20-16-32-22-6-2-3-7-23(22)33-20/h2-3,6-11,15,20H,4-5,12-14,16-17H2,1H3,(H,26,30)
• InChIKey: ZDHMRGSWFVJRGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.716045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.878865
• LogD (pH = 7.4): 3.8788466
• Log P: 3.8788652
• 摩尔折射率: 133.7384 cm^3
• 极化性: 47.216614 Å^3
• 极化表面积: 87.5 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: 4.06
• LOG S: -6.21
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 6