1,6-dimethyl-3-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 563657
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-18-11-12-20(21(26)23(18)2)22(27)25-15-7-14-24(16-17-25)13-6-10-19-8-4-3-5-9-19/h3-5,8-9,11-12H,6-7,10,13-17H2,1-2H3
• InChIKey: ISUNSOFPYDAVCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-3-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1,6-dimethyl-3-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]pyridin-2-one
• 别名: 1,6-dimethyl-3-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.91480106
• LogD (pH = 7.4): 0.8176231
• Log P: 2.0350456
• 摩尔折射率: 111.3351 cm^3
• 极化性: 41.723682 Å^3
• 极化表面积: 43.86 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: 2.25
• LOG S: -3.8
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5