8-methoxy-N-[3-(morpholin-4-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 331267
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: O1c2c(CC(C1)NCCCN1CCOCC1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)NCCCN1CCOCC1
• InChI: InChI=1S/C17H26N2O3/c1-20-16-5-2-4-14-12-15(13-22-17(14)16)18-6-3-7-19-8-10-21-11-9-19/h2,4-5,15,18H,3,6-13H2,1H3
• InChIKey: UPOKOGIVGYUFGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[3-(morpholin-4-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: 8-methoxy-N-[3-(morpholin-4-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: (8-methoxy-3,4-dihydro-2H-chromen-3-yl)[3-(4-morpholinyl)propyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5184803
• LogD (pH = 7.4): -0.9623234
• Log P: 1.2532593
• 摩尔折射率: 86.6476 cm^3
• 极化性: 34.14842 Å^3
• 极化表面积: 42.96 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -0.76
• 极化表面积: 42.96 Å^2
• 可自由旋转的化学键: 5