(7-chloro-5-{2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-2,3-dihydro-1-benzofuran-2-yl)methanamine

• ChemBase编号: 586370
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c12c(cc(cc2Cl)c2c(OCCn3cncc3)cccc2)CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(Cl)cc(c2)c1ccccc1OCCn1ccnc1
• InChI: InChI=1S/C20H20ClN3O2/c21-18-11-14(9-15-10-16(12-22)26-20(15)18)17-3-1-2-4-19(17)25-8-7-24-6-5-23-13-24/h1-6,9,11,13,16H,7-8,10,12,22H2
• InChIKey: ASUQQQYMFIJMEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (7-chloro-5-{2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• IUPAC传统名: (7-chloro-5-{2-[2-(imidazol-1-yl)ethoxy]phenyl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• 别名: 1-(7-chloro-5-{2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-2,3-dihydro-1-benzofuran-2-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37749767
• LogD (pH = 7.4): 1.1722931
• Log P: 3.118772
• 摩尔折射率: 101.7955 cm^3
• 极化性: 40.763958 Å^3
• 极化表面积: 62.3 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.02
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6