1-[3-(3-methylphenyl)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 653896
• 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)c2cc(c3cc(ccc3)C)ccc2)CC1)Cc1ccncc1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)C(=O)N1CCC(=O)N(CC1)Cc1ccncc1
• InChI: InChI=1S/C25H25N3O2/c1-19-4-2-5-21(16-19)22-6-3-7-23(17-22)25(30)27-13-10-24(29)28(15-14-27)18-20-8-11-26-12-9-20/h2-9,11-12,16-17H,10,13-15,18H2,1H3
• InChIKey: BFZQOUWSPZYNLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methylphenyl)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[3-(3-methylphenyl)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• 别名: 1-[(3'-methyl-3-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: 46.115173 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: -3.71
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4