1-(2,3-dihydro-1H-inden-2-yl)-4-[(6-methoxypyridin-3-yl)methyl]-1,4-diazepane

• ChemBase编号: 423628
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(Cc2cnc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cn1)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3O/c1-25-21-8-7-17(15-22-21)16-23-9-4-10-24(12-11-23)20-13-18-5-2-3-6-19(18)14-20/h2-3,5-8,15,20H,4,9-14,16H2,1H3
• InChIKey: UIOLQFCPKKSJEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(6-methoxypyridin-3-yl)methyl]-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(6-methoxypyridin-3-yl)methyl]-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(6-methoxypyridin-3-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3070842
• LogD (pH = 7.4): 0.9660085
• Log P: 3.1536257
• 摩尔折射率: 102.4834 cm^3
• 极化性: 39.57937 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.25
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4