(5-methyl-7-{8-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-6-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine

• ChemBase编号: 496307
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(c2c(cc(c1)C)CC(O2)CN)c1nc2c(cc3c(c2)OCO3)c(c1)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1cc(C)c2c(n1)cc1c(c2)OCO1
• InChI: InChI=1S/C21H20N2O3/c1-11-3-13-6-14(9-22)26-21(13)16(4-11)17-5-12(2)15-7-19-20(25-10-24-19)8-18(15)23-17/h3-5,7-8,14H,6,9-10,22H2,1-2H3
• InChIKey: NPGXQHBBWGQUFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-methyl-7-{8-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-6-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• IUPAC传统名: (5-methyl-7-{8-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-6-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• 别名: 1-[5-methyl-7-(8-methyl[1,3]dioxolo[4,5-g]quinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9733929
• LogD (pH = 7.4): 2.078632
• Log P: 3.9590528
• 摩尔折射率: 97.9856 cm^3
• 极化性: 40.843464 Å^3
• 极化表面积: 66.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.83
• 极化表面积: 66.6 Å^2
• 可自由旋转的化学键: 2