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

• ChemBase编号: 390460
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(n(ccn1)C)CN1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: Cn1ccnc1CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H26N4/c1-21-10-7-20-19(21)15-22-8-4-9-23(12-11-22)18-13-16-5-2-3-6-17(16)14-18/h2-3,5-7,10,18H,4,8-9,11-15H2,1H3
• InChIKey: BVNNCSFEYUOFCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-methyl-1H-imidazol-2-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): -1.6964359
• LogD (pH = 7.4): 0.019007534
• Log P: 2.1128843
• 摩尔折射率: 95.0421 cm^3
• 极化性: 36.530754 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.52
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3