1-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-2-(morpholin-4-yl)ethan-1-ol

• ChemBase编号: 719073
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: c1(cc2c(OCC2)cc1)c1ccc(C(CN2CCOCC2)O)cc1
• Canonical SMILES: OC(c1ccc(cc1)c1ccc2c(c1)CCO2)CN1CCOCC1
• InChI: InChI=1S/C20H23NO3/c22-19(14-21-8-11-23-12-9-21)16-3-1-15(2-4-16)17-5-6-20-18(13-17)7-10-24-20/h1-6,13,19,22H,7-12,14H2
• InChIKey: BSJYSHGNPHFBCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-2-(morpholin-4-yl)ethan-1-ol
• IUPAC传统名: 1-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-2-(morpholin-4-yl)ethanol
• 别名: 1-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-2-morpholin-4-ylethanol

理论计算性质

JChem

• Acid pKa: 14.096871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2152678
• LogD (pH = 7.4): 2.4841619
• Log P: 2.59525
• 摩尔折射率: 94.5467 cm^3
• 极化性: 37.997494 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.22
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4