3-{[(2,3-dihydro-1H-inden-4-yl)carbamoyl]methyl}-N-(propan-2-yl)morpholine-4-carboxamide

• ChemBase编号: 388109
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1C(CC(=O)Nc2c3c(ccc2)CCC3)COCC1)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCOCC1CC(=O)Nc1cccc2c1CCC2)C
• InChI: InChI=1S/C19H27N3O3/c1-13(2)20-19(24)22-9-10-25-12-15(22)11-18(23)21-17-8-4-6-14-5-3-7-16(14)17/h4,6,8,13,15H,3,5,7,9-12H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: ABPBQYSWMJKWDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,3-dihydro-1H-inden-4-yl)carbamoyl]methyl}-N-(propan-2-yl)morpholine-4-carboxamide
• IUPAC传统名: 3-{[(2,3-dihydro-1H-inden-4-yl)carbamoyl]methyl}-N-isopropylmorpholine-4-carboxamide
• 别名: 3-[2-(2,3-dihydro-1H-inden-4-ylamino)-2-oxoethyl]-N-isopropyl-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.133637
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0788274
• LogD (pH = 7.4): 2.0788274
• Log P: 2.0788274
• 摩尔折射率: 97.6873 cm^3
• 极化性: 36.90319 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.69
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4