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

• ChemBase编号: 498281
• 分子式: C15H16ClNOS
• 平均质量: 293.81164
• 单一同位素质量: 293.06411282
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)Cc1sccc1
• Canonical SMILES: CC1CN(Cc2cccs2)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C15H16ClNOS/c1-11-8-17(10-14-3-2-6-19-14)9-12-7-13(16)4-5-15(12)18-11/h2-7,11H,8-10H2,1H3
• InChIKey: QSIKXKRATVKVQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-methyl-4-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-2-methyl-4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-2-methyl-4-(2-thienylmethyl)-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): 2.5689075
• LogD (pH = 7.4): 4.0417733
• Log P: 4.2434206
• 摩尔折射率: 79.821 cm^3
• 极化性: 31.107365 Å^3
• 极化表面积: 12.47 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: 2
• 质子供体: 0
• Log P: 4.75
• LOG S: -3.45
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2