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

• ChemBase编号: 763624
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1c(coc1C)CN1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: Cc1occ(n1)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3O/c1-15-20-18(14-23-15)13-21-7-4-8-22(10-9-21)19-11-16-5-2-3-6-17(16)12-19/h2-3,5-6,14,19H,4,7-13H2,1H3
• InChIKey: GVRMZOMIJFKQDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(2-methyl-1,3-oxazol-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): -1.268036
• LogD (pH = 7.4): 0.1427726
• Log P: 2.0809398
• 摩尔折射率: 92.4915 cm^3
• 极化性: 35.68101 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: 1.89
• LOG S: -2.08
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3