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

• ChemBase编号: 337622
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2CCN(c3c(cncc3)C)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H25N3O3/c1-15-14-21-8-7-18(15)22-9-4-10-23(12-11-22)20(24)17-6-5-16(25-2)13-19(17)26-3/h5-8,13-14H,4,9-12H2,1-3H3
• InChIKey: CHXLSOQWBAIJPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0653784
• LogD (pH = 7.4): 1.1255771
• Log P: 2.0498443
• 摩尔折射率: 102.1545 cm^3
• 极化性: 38.27668 Å^3
• 极化表面积: 54.9 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: 2.24
• LOG S: -3.71
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4