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

• ChemBase编号: 425397
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)OC)OCC)CC2)CNC(=O)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCn2c(CC1)nnc2CNC(=O)C
• InChI: InChI=1S/C19H27N5O3/c1-4-27-17-11-15(5-6-16(17)26-3)13-23-8-7-18-21-22-19(12-20-14(2)25)24(18)10-9-23/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,20,25)
• InChIKey: YQEPXPBGQNWWNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.324319
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.378114
• LogD (pH = 7.4): -0.6297768
• Log P: -0.018228758
• 摩尔折射率: 104.2576 cm^3
• 极化性: 39.33362 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: -0.4
• LOG S: -1.93
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4