N-[1-(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-2-carboxamide

• ChemBase编号: 558664
• 分子式: C26H26ClN5O3
• 平均质量: 491.96934
• 单一同位素质量: 491.1724174
• SMILES: c1(n2c(nn1)CCN(Cc1cc(Oc3ccc(Cl)cc3)ccc1)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: Clc1ccc(cc1)Oc1cccc(c1)CN1CCn2c(CC1)nnc2C(NC(=O)c1ccco1)C
• InChI: InChI=1S/C26H26ClN5O3/c1-18(28-26(33)23-6-3-15-34-23)25-30-29-24-11-12-31(13-14-32(24)25)17-19-4-2-5-22(16-19)35-21-9-7-20(27)8-10-21/h2-10,15-16,18H,11-14,17H2,1H3,(H,28,33)
• InChIKey: RETPKTUMUYWYRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1492562
• LogD (pH = 7.4): 2.9008954
• Log P: 3.527823
• 摩尔折射率: 135.1835 cm^3
• 极化性: 50.891304 Å^3
• 极化表面积: 85.42 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: 3.58
• LOG S: -5.99
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7