1-[4-(4-methylphenyl)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 612688
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: N1(C(=O)CCN(C(=O)c2ccc(c3ccc(cc3)C)cc2)CC1)Cc1ccncc1
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)C(=O)N1CCC(=O)N(CC1)Cc1ccncc1
• InChI: InChI=1S/C25H25N3O2/c1-19-2-4-21(5-3-19)22-6-8-23(9-7-22)25(30)27-15-12-24(29)28(17-16-27)18-20-10-13-26-14-11-20/h2-11,13-14H,12,15-18H2,1H3
• InChIKey: CIVBMNUFJJUMPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methylphenyl)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[4-(4-methylphenyl)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• 别名: 1-[(4'-methyl-4-biphenylyl)carbonyl]-4-(4-pyridinylmethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0129626
• LogD (pH = 7.4): 3.1209466
• Log P: 3.1225662
• 摩尔折射率: 117.9935 cm^3
• 极化性: 46.11428 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.89
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4