N-(1H-1,2,3-benzotriazol-5-yl)-4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

• ChemBase编号: 631572
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: C(=O)(N1CC(N(Cc2occc2)CC1)CCO)Nc1cc2nn[nH]c2cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H22N6O3/c25-8-5-14-11-24(7-6-23(14)12-15-2-1-9-27-15)18(26)19-13-3-4-16-17(10-13)21-22-20-16/h1-4,9-10,14,25H,5-8,11-12H2,(H,19,26)(H,20,21,22)
• InChIKey: LNZOOZVYNCTZNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,2,3-benzotriazol-5-yl)-4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(1H-1,2,3-benzotriazol-5-yl)-4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• 别名: N-1H-1,2,3-benzotriazol-5-yl-4-(2-furylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.610342
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.39421654
• LogD (pH = 7.4): 0.6282666
• Log P: 0.71426326
• 摩尔折射率: 101.2727 cm^3
• 极化性: 38.724377 Å^3
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.1
• LOG S: -3.3
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 5