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

• ChemBase编号: 570832
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(C(=O)N2CCN(c3c(C)cccc3)CCC2)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H29N3O3/c1-16-6-3-4-7-18(16)21-8-5-9-22(11-10-21)20(25)17-14-19(24)23(15-17)12-13-26-2/h3-4,6-7,17H,5,8-15H2,1-2H3
• InChIKey: SBTHPWFINRQFHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.80084467
• LogD (pH = 7.4): 0.92592114
• Log P: 0.92777365
• 摩尔折射率: 102.3548 cm^3
• 极化性: 38.834324 Å^3
• 极化表面积: 53.09 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: 1.08
• LOG S: -2.74
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5