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

• ChemBase编号: 784698
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)CCN(Cc2ccc(cc2)CC)CC1)Cc1ccncc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(=O)N(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H25N3O/c1-2-17-3-5-18(6-4-17)15-22-12-9-20(24)23(14-13-22)16-19-7-10-21-11-8-19/h3-8,10-11H,2,9,12-16H2,1H3
• InChIKey: ZECJKBIYULUXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethylphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(4-ethylphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• 别名: 1-(4-ethylbenzyl)-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): 0.28524584
• LogD (pH = 7.4): 2.0742176
• Log P: 2.563314
• 摩尔折射率: 97.1292 cm^3
• 极化性: 37.535244 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -1.67
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4