1-[(2,4-dimethylphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 495912
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)CCN(Cc2c(cc(cc2)C)C)CC1)Cc1ccncc1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCN(C(=O)CC1)Cc1ccncc1
• InChI: InChI=1S/C20H25N3O/c1-16-3-4-19(17(2)13-16)15-22-10-7-20(24)23(12-11-22)14-18-5-8-21-9-6-18/h3-6,8-9,13H,7,10-12,14-15H2,1-2H3
• InChIKey: XUICHVYEUMXBAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-dimethylphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2,4-dimethylphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• 别名: 1-(2,4-dimethylbenzyl)-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): 0.123626396
• LogD (pH = 7.4): 1.9620368
• Log P: 2.6321666
• 摩尔折射率: 97.5694 cm^3
• 极化性: 37.4573 Å^3
• 极化表面积: 36.44 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: 2.91
• LOG S: -1.53
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4