3-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 777271
• 分子式: C18H17ClN2O3
• 平均质量: 344.79218
• 单一同位素质量: 344.09277009
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)Cl)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C18H17ClN2O3/c19-13-4-5-16-12(8-13)10-21(6-7-24-16)18(23)14-9-11-2-1-3-15(11)20-17(14)22/h4-5,8-9H,1-3,6-7,10H2,(H,20,22)
• InChIKey: YIOVCHSWIAUCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• Acid pKa: 10.963236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.748065
• LogD (pH = 7.4): 1.7479614
• Log P: 1.7480665
• 摩尔折射率: 92.4697 cm^3
• 极化性: 34.744354 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.22
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 1