7-chloro-4-(furan-3-ylmethyl)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 403226
• 分子式: C15H16ClNO2
• 平均质量: 277.74604
• 单一同位素质量: 277.08695644
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)Cc1cocc1
• Canonical SMILES: CC1CN(Cc2ccoc2)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C15H16ClNO2/c1-11-7-17(8-12-4-5-18-10-12)9-13-6-14(16)2-3-15(13)19-11/h2-6,10-11H,7-9H2,1H3
• InChIKey: YMYQZVFLAWEBHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-(furan-3-ylmethyl)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-(furan-3-ylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-(3-furylmethyl)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.311872
• LogD (pH = 7.4): 3.4027345
• Log P: 3.4707847
• 摩尔折射率: 75.4445 cm^3
• 极化性: 29.321123 Å^3
• 极化表面积: 25.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.28
• LOG S: -2.38
• 极化表面积: 25.61 Å^2
• 可自由旋转的化学键: 2