1-(2-methoxyethyl)-4-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 723951
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C1(C(=O)N2CCN(Cc3ccncc3)CCC2)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H28N4O3/c1-26-12-11-23-15-17(13-18(23)24)19(25)22-8-2-7-21(9-10-22)14-16-3-5-20-6-4-16/h3-6,17H,2,7-15H2,1H3
• InChIKey: VOJCPAVCMDLFJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-4-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• 别名: 1-(2-methoxyethyl)-4-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.93376
• LogD (pH = 7.4): -1.3073887
• Log P: -0.96996725
• 摩尔折射率: 99.2708 cm^3
• 极化性: 38.403503 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.5
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6