5-[3-(morpholin-4-ylmethyl)phenyl]-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 613770
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: N1C(=O)Cc2c1ccc(c2)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H20N2O2/c22-19-12-17-11-16(4-5-18(17)20-19)15-3-1-2-14(10-15)13-21-6-8-23-9-7-21/h1-5,10-11H,6-9,12-13H2,(H,20,22)
• InChIKey: BVDPUQHITKGWBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(morpholin-4-ylmethyl)phenyl]-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 5-[3-(morpholin-4-ylmethyl)phenyl]-1,3-dihydroindol-2-one
• 别名: 5-[3-(morpholin-4-ylmethyl)phenyl]-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 13.152205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73976994
• LogD (pH = 7.4): 2.2295625
• Log P: 2.4421718
• 摩尔折射率: 92.3383 cm^3
• 极化性: 36.14361 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.45
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3