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

• ChemBase编号: 316635
• 分子式: C29H33N5O2
• 平均质量: 483.60462
• 单一同位素质量: 483.26342532
• SMILES: n12c(nnc1CCN(Cc1c3c(ccc1OC)cccc3)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: COc1ccc2c(c1CN1CCn3c(CC1)nnc3C(NC(=O)CCc1ccccc1)C)cccc2
• InChI: InChI=1S/C29H33N5O2/c1-21(30-28(35)15-12-22-8-4-3-5-9-22)29-32-31-27-16-17-33(18-19-34(27)29)20-25-24-11-7-6-10-23(24)13-14-26(25)36-2/h3-11,13-14,21H,12,15-20H2,1-2H3,(H,30,35)
• InChIKey: QCBKLRJTBGQKKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.052699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90332806
• LogD (pH = 7.4): 2.6752527
• Log P: 3.619784
• 摩尔折射率: 143.3128 cm^3
• 极化性: 55.752594 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -5.53
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7