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

• ChemBase编号: 631589
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C20H25N3O3/c1-15-13-17(7-8-21-15)22-9-4-10-23(12-11-22)20(24)16-5-6-18(25-2)19(14-16)26-3/h5-8,13-14H,4,9-12H2,1-3H3
• InChIKey: QMIDIVPHQOMOHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxybenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(3,4-dimethoxybenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(3,4-dimethoxybenzoyl)-4-(2-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): 0.21985629
• LogD (pH = 7.4): 0.414804
• Log P: 1.667793
• 摩尔折射率: 101.7048 cm^3
• 极化性: 38.276165 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: 2.56
• LOG S: -3.98
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4