1-{[4-(2-methylpropyl)phenyl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 562770
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C(=O)CCN(Cc2ccc(CC(C)C)cc2)CC1)Cc1ccncc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCC(=O)N(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C22H29N3O/c1-18(2)15-19-3-5-20(6-4-19)16-24-12-9-22(26)25(14-13-24)17-21-7-10-23-11-8-21/h3-8,10-11,18H,9,12-17H2,1-2H3
• InChIKey: LYTICKHZIQZELU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(2-methylpropyl)phenyl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-{[4-(2-methylpropyl)phenyl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• 别名: 1-(4-isobutylbenzyl)-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): 1.0218542
• LogD (pH = 7.4): 2.8093863
• Log P: 3.2949016
• 摩尔折射率: 106.2788 cm^3
• 极化性: 41.225212 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -2.19
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5