N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 516557
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c12C(NC(=O)CN3CCN(CCC3)C)CC(Oc1ccc(c2)OC)(C)C
• Canonical SMILES: COc1ccc2c(c1)C(NC(=O)CN1CCCN(CC1)C)CC(O2)(C)C
• InChI: InChI=1S/C20H31N3O3/c1-20(2)13-17(16-12-15(25-4)6-7-18(16)26-20)21-19(24)14-23-9-5-8-22(3)10-11-23/h6-7,12,17H,5,8-11,13-14H2,1-4H3,(H,21,24)
• InChIKey: GTLIMFDKGVKBTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.835147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9308668
• LogD (pH = 7.4): -0.19262128
• Log P: 1.0464497
• 摩尔折射率: 102.8697 cm^3
• 极化性: 40.260605 Å^3
• 极化表面积: 54.04 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.49
• 极化表面积: 54.04 Å^2