7-chloro-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 395847
• 分子式: C18H20ClNO2S
• 平均质量: 349.8749
• 单一同位素质量: 349.09032757
• SMILES: s1c(ccc1CN1Cc2c(OCC1)ccc(c2)Cl)C1OCCC1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C18H20ClNO2S/c19-14-3-5-16-13(10-14)11-20(7-9-22-16)12-15-4-6-18(23-15)17-2-1-8-21-17/h3-6,10,17H,1-2,7-9,11-12H2
• InChIKey: DZJQYDYHDBXQBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1795566
• LogD (pH = 7.4): 4.2382827
• Log P: 4.3006263
• 摩尔折射率: 93.9646 cm^3
• 极化性: 36.604404 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.71
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3