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

• ChemBase编号: 467860
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)C1OCCC1
• Canonical SMILES: CN(c1ccccc1)c1ccc(cc1)CN1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C24H29N5O/c1-27(20-6-3-2-4-7-20)21-11-9-19(10-12-21)18-28-14-13-23-25-26-24(29(23)16-15-28)22-8-5-17-30-22/h2-4,6-7,9-12,22H,5,8,13-18H2,1H3
• InChIKey: UYVDKTJVAJMTOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-N-phenylaniline
• IUPAC传统名: N-methyl-4-{[3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-N-phenylaniline
• 别名: N-methyl-N-phenyl-4-{[3-(tetrahydro-2-furanyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}aniline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6986409
• LogD (pH = 7.4): 2.46145
• Log P: 3.1528232
• 摩尔折射率: 120.9017 cm^3
• 极化性: 45.604237 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.63
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5