1-(2,3-dihydro-1H-inden-2-yl)-4-[3-(1-phenylethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepane

• ChemBase编号: 663858
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: c1(cc(no1)C(c1ccccc1)C)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: CC(c1noc(c1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C26H29N3O2/c1-19(20-8-3-2-4-9-20)24-18-25(31-27-24)26(30)29-13-7-12-28(14-15-29)23-16-21-10-5-6-11-22(21)17-23/h2-6,8-11,18-19,23H,7,12-17H2,1H3
• InChIKey: GUYBKTDYXJPJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[3-(1-phenylethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[3-(1-phenylethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[3-(1-phenylethyl)-5-isoxazolyl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5523081
• LogD (pH = 7.4): 3.3225505
• Log P: 4.08435
• 摩尔折射率: 123.4001 cm^3
• 极化性: 46.589016 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.15
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4