N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide

• ChemBase编号: 359430
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(CC(CC(=O)NCc2c(cc3c(c2)CCC3)OC)OCC1)C(C)C
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C20H30N2O3/c1-14(2)22-7-8-25-18(13-22)11-20(23)21-12-17-9-15-5-4-6-16(15)10-19(17)24-3/h9-10,14,18H,4-8,11-13H2,1-3H3,(H,21,23)
• InChIKey: UOLJMGRJHIXBLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide
• IUPAC传统名: 2-(4-isopropylmorpholin-2-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide
• 别名: 2-(4-isopropylmorpholin-2-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.653396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4378367
• LogD (pH = 7.4): 2.1073172
• Log P: 2.511036
• 摩尔折射率: 99.3601 cm^3
• 极化性: 38.59499 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.69
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6