1-(3-methylpyridin-4-yl)-4-(2-propoxybenzoyl)-1,4-diazepane

• ChemBase编号: 552580
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(c1c(OCCC)cccc1)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: CCCOc1ccccc1C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H27N3O2/c1-3-15-26-20-8-5-4-7-18(20)21(25)24-12-6-11-23(13-14-24)19-9-10-22-16-17(19)2/h4-5,7-10,16H,3,6,11-15H2,1-2H3
• InChIKey: ZQHLAMUHSGLYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-(2-propoxybenzoyl)-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-(2-propoxybenzoyl)-1,4-diazepane
• 别名: 1-(3-methyl-4-pyridinyl)-4-(2-propoxybenzoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.10238
• LogD (pH = 7.4): 2.1625786
• Log P: 3.0868459
• 摩尔折射率: 104.9639 cm^3
• 极化性: 39.436363 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.25
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5