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

• ChemBase编号: 525990
• 分子式: C27H29N5O2
• 平均质量: 455.55146
• 单一同位素质量: 455.23212519
• SMILES: n12c(nnc1CCN(Cc1c3c(c(cc1)OC)cccc3)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1ccccc1
• InChI: InChI=1S/C27H29N5O2/c1-34-24-12-11-21(22-9-5-6-10-23(22)24)19-31-14-13-25-29-30-26(32(25)16-15-31)18-28-27(33)17-20-7-3-2-4-8-20/h2-12H,13-19H2,1H3,(H,28,33)
• InChIKey: RGEXKSIYVHWJAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.413194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23246254
• LogD (pH = 7.4): 1.9833239
• Log P: 2.606451
• 摩尔折射率: 134.2179 cm^3
• 极化性: 52.065285 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: 2.26
• LOG S: -4.7
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6