1-[(3,5-dimethylphenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 635037
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)CCN(Cc2cc(cc(c2)C)C)CC1)Cc1cnccc1
• Canonical SMILES: Cc1cc(CN2CCC(=O)N(CC2)Cc2cccnc2)cc(c1)C
• InChI: InChI=1S/C20H25N3O/c1-16-10-17(2)12-19(11-16)14-22-7-5-20(24)23(9-8-22)15-18-4-3-6-21-13-18/h3-4,6,10-13H,5,7-9,14-15H2,1-2H3
• InChIKey: QKHIQMISNDISBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
• 别名: 1-(3,5-dimethylbenzyl)-4-(3-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): 0.24031618
• LogD (pH = 7.4): 2.0276265
• Log P: 2.6321666
• 摩尔折射率: 97.5694 cm^3
• 极化性: 37.45737 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: 2.96
• LOG S: -1.89
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4