4-methoxy-N-{2-[7-(naphthalen-1-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide

• ChemBase编号: 451302
• 分子式: C27H29N5O2
• 平均质量: 455.55146
• 单一同位素质量: 455.23212519
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H29N5O2/c1-34-23-11-9-21(10-12-23)27(33)28-15-13-25-29-30-26-14-16-31(17-18-32(25)26)19-22-7-4-6-20-5-2-3-8-24(20)22/h2-12H,13-19H2,1H3,(H,28,33)
• InChIKey: WSPUXSIPTJIHIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4184901
• LogD (pH = 7.4): 2.1801958
• Log P: 2.8632984
• 摩尔折射率: 134.8659 cm^3
• 极化性: 51.84172 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.42
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6