1-(2,3-dihydro-1H-inden-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,4-diazepane

• ChemBase编号: 579413
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(onc(c1)C)CN1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: Cc1noc(c1)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3O/c1-15-11-19(23-20-15)14-21-7-4-8-22(10-9-21)18-12-16-5-2-3-6-17(16)13-18/h2-3,5-6,11,18H,4,7-10,12-14H2,1H3
• InChIKey: ZEDKSLSXIQQOJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(3-methylisoxazol-5-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0006173
• LogD (pH = 7.4): 0.51528794
• Log P: 2.3504286
• 摩尔折射率: 93.7746 cm^3
• 极化性: 35.68187 Å^3

Provided by Chembridge

• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.39