N-[2-(7-{[3-(4-chlorophenoxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-3-carboxamide

• ChemBase编号: 723971
• 分子式: C26H26ClN5O3
• 平均质量: 491.96934
• 单一同位素质量: 491.1724174
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(Cc1cc(Oc3ccc(Cl)cc3)ccc1)CC2
• Canonical SMILES: Clc1ccc(cc1)Oc1cccc(c1)CN1CCn2c(CC1)nnc2CCNC(=O)c1ccoc1
• InChI: InChI=1S/C26H26ClN5O3/c27-21-4-6-22(7-5-21)35-23-3-1-2-19(16-23)17-31-12-9-25-30-29-24(32(25)14-13-31)8-11-28-26(33)20-10-15-34-18-20/h1-7,10,15-16,18H,8-9,11-14,17H2,(H,28,33)
• InChIKey: KIUDFKBRIPZLAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[3-(4-chlorophenoxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-3-carboxamide
• IUPAC传统名: N-[2-(7-{[3-(4-chlorophenoxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-3-carboxamide
• 别名: N-(2-{7-[3-(4-chlorophenoxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.037602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8470747
• LogD (pH = 7.4): 2.6066515
• Log P: 3.2760704
• 摩尔折射率: 135.5115 cm^3
• 极化性: 50.88907 Å^3
• 极化表面积: 85.42 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: 7
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.94
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8