1-cyclopentyl-4-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]pyrrolidin-2-one

• ChemBase编号: 513287
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)CC(C(=O)N2Cc3c(OCC2)ccc(c3)CO)C1)C1CCCC1
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H26N2O4/c23-13-14-5-6-18-15(9-14)11-21(7-8-26-18)20(25)16-10-19(24)22(12-16)17-3-1-2-4-17/h5-6,9,16-17,23H,1-4,7-8,10-13H2
• InChIKey: IKDJTKRIKSVLED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.991087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64575714
• LogD (pH = 7.4): 0.64575726
• Log P: 0.64575726
• 摩尔折射率: 97.192 cm^3
• 极化性: 37.65186 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.46
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3