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

• ChemBase编号: 384345
• 分子式: C23H28ClN5O3
• 平均质量: 457.95312
• 单一同位素质量: 457.18806746
• SMILES: n12c(nnc1CCN(Cc1oc(cc1)c1cc(Cl)ccc1)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(o1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C23H28ClN5O3/c1-16(25-22(30)9-13-31-2)23-27-26-21-8-10-28(11-12-29(21)23)15-19-6-7-20(32-19)17-4-3-5-18(24)14-17/h3-7,14,16H,8-13,15H2,1-2H3,(H,25,30)
• InChIKey: CIZSQZRIGKOAAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.753081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.65504867
• LogD (pH = 7.4): 1.1081603
• Log P: 1.8034791
• 摩尔折射率: 124.4387 cm^3
• 极化性: 48.341095 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: 1.87
• LOG S: -4.68
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7