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

• ChemBase编号: 405187
• 分子式: C27H29N5O2
• 平均质量: 455.55146
• 单一同位素质量: 455.23212519
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H29N5O2/c33-27(20-34-23-10-2-1-3-11-23)28-15-13-25-29-30-26-14-16-31(17-18-32(25)26)19-22-9-6-8-21-7-4-5-12-24(21)22/h1-12H,13-20H2,(H,28,33)
• InChIKey: LHKKYFJWZBVJJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.963084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23889075
• LogD (pH = 7.4): 2.000596
• Log P: 2.683699
• 摩尔折射率: 133.6943 cm^3
• 极化性: 52.06601 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: 2.16
• LOG S: -4.65
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8