N-(1-{7-[(4-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: 404444
• 分子式: C29H33N5O2
• 平均质量: 483.60462
• 单一同位素质量: 483.26342532
• SMILES: n12c(nnc1CCN(Cc1c3c(c(cc1)OC)cccc3)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C
• 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)20-23-13-14-26(36-2)25-11-7-6-10-24(23)25/h3-11,13-14,21H,12,15-20H2,1-2H3,(H,30,35)
• InChIKey: SXKAYVAOUWYUSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-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-[(4-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-[(4-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: 13.244348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2846211
• LogD (pH = 7.4): 3.028222
• Log P: 3.619784
• 摩尔折射率: 143.3128 cm^3
• 极化性: 55.75622 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: -5.59
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7