1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 696803
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: C(=O)(C1c2c(CC1)cccc2)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(C1CCc2c1cccc2)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H25N3O/c1-16-15-22-10-9-20(16)23-11-4-12-24(14-13-23)21(25)19-8-7-17-5-2-3-6-18(17)19/h2-3,5-6,9-10,15,19H,4,7-8,11-14H2,1H3
• InChIKey: NWQPTBBBIBMVOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-1-ylcarbonyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9535681
• LogD (pH = 7.4): 2.0137665
• Log P: 2.9380338
• 摩尔折射率: 101.093 cm^3
• 极化性: 38.25056 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.28
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2