3-{2-[(3-methoxyphenyl)methyl]morpholine-4-carbonyl}-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 392388
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C22H26N2O4/c1-14-20(21-18(23-14)7-4-8-19(21)25)22(26)24-9-10-28-17(13-24)12-15-5-3-6-16(11-15)27-2/h3,5-6,11,17,23H,4,7-10,12-13H2,1-2H3
• InChIKey: VIHZJARLVCELNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3-methoxyphenyl)methyl]morpholine-4-carbonyl}-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-{2-[(3-methoxyphenyl)methyl]morpholine-4-carbonyl}-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-{[2-(3-methoxybenzyl)-4-morpholinyl]carbonyl}-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.895752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3193855
• LogD (pH = 7.4): 2.3193736
• Log P: 2.3193858
• 摩尔折射率: 107.714 cm^3
• 极化性: 40.624535 Å^3
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.65
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 4