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

• ChemBase编号: 430819
• 分子式: C16H17ClN2O
• 平均质量: 288.77198
• 单一同位素质量: 288.10294085
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)Cc1ncccc1
• Canonical SMILES: CC1CN(Cc2ccccn2)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C16H17ClN2O/c1-12-9-19(11-15-4-2-3-7-18-15)10-13-8-14(17)5-6-16(13)20-12/h2-8,12H,9-11H2,1H3
• InChIKey: XZKRJUSVJPENGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6616774
• LogD (pH = 7.4): 3.1813364
• Log P: 3.1943386
• 摩尔折射率: 80.252 cm^3
• 极化性: 31.553669 Å^3

Provided by Chembridge

• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -2.96