N-(2,3-dihydro-1H-inden-4-yl)-4-{[3-(hydroxymethyl)morpholin-4-yl]methyl}benzamide

• ChemBase编号: 338440
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(COCC1)CO)Cc1ccc(C(=O)Nc2c3c(CCC3)ccc2)cc1
• Canonical SMILES: OCC1COCCN1Cc1ccc(cc1)C(=O)Nc1cccc2c1CCC2
• InChI: InChI=1S/C22H26N2O3/c25-14-19-15-27-12-11-24(19)13-16-7-9-18(10-8-16)22(26)23-21-6-2-4-17-3-1-5-20(17)21/h2,4,6-10,19,25H,1,3,5,11-15H2,(H,23,26)
• InChIKey: KMDUWNJNQPDDIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-4-yl)-4-{[3-(hydroxymethyl)morpholin-4-yl]methyl}benzamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-4-yl)-4-{[3-(hydroxymethyl)morpholin-4-yl]methyl}benzamide
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-4-{[3-(hydroxymethyl)morpholin-4-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.279396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0948043
• LogD (pH = 7.4): 3.1100097
• Log P: 3.1653776
• 摩尔折射率: 108.0524 cm^3
• 极化性: 40.729862 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.24
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5