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

• ChemBase编号: 357207
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: O1c2c(CC(C1)N(CCCN1CCOCC1)C)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)N(CCCN1CCOCC1)C
• InChI: InChI=1S/C18H28N2O3/c1-19(7-4-8-20-9-11-22-12-10-20)16-13-15-5-3-6-17(21-2)18(15)23-14-16/h3,5-6,16H,4,7-14H2,1-2H3
• InChIKey: NASXQURTNXAUHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9300156
• LogD (pH = 7.4): 0.10878956
• Log P: 1.6363072
• 摩尔折射率: 91.9423 cm^3
• 极化性: 35.98991 Å^3
• 极化表面积: 34.17 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: 0
• Log P: 2.91
• LOG S: 0.07
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5