7-chloro-2-methyl-4-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 819932
• 分子式: C17H19ClN2O
• 平均质量: 302.79856
• 单一同位素质量: 302.11859092
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)Cc1nc(ccc1)C
• Canonical SMILES: CC1CN(Cc2cccc(n2)C)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C17H19ClN2O/c1-12-4-3-5-16(19-12)11-20-9-13(2)21-17-7-6-15(18)8-14(17)10-20/h3-8,13H,9-11H2,1-2H3
• InChIKey: BZBYTWPGEPLPFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-methyl-4-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-2-methyl-4-[(6-methylpyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-2-methyl-4-[(6-methyl-2-pyridinyl)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): 2.690458
• LogD (pH = 7.4): 3.3079
• Log P: 3.3257089
• 摩尔折射率: 84.8435 cm^3
• 极化性: 33.31914 Å^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.1
• LOG S: -2.85
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2