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

• ChemBase编号: 865370
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(c(onc1C)C)CN1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: Cc1onc(c1CN1CCCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C20H27N3O/c1-15-20(16(2)24-21-15)14-22-8-5-9-23(11-10-22)19-12-17-6-3-4-7-18(17)13-19/h3-4,6-7,19H,5,8-14H2,1-2H3
• InChIKey: HIBFJBYKVRKZBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8084171
• LogD (pH = 7.4): 0.67097116
• Log P: 2.6299887
• 摩尔折射率: 99.0468 cm^3
• 极化性: 37.446537 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.89
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3