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

• ChemBase编号: 363245
• 分子式: C17H20N2O
• 平均质量: 268.3535
• 单一同位素质量: 268.15756327
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)C)Cc1ccncc1
• Canonical SMILES: CC1CN(Cc2ccncc2)Cc2c(O1)ccc(c2)C
• InChI: InChI=1S/C17H20N2O/c1-13-3-4-17-16(9-13)12-19(10-14(2)20-17)11-15-5-7-18-8-6-15/h3-9,14H,10-12H2,1-2H3
• InChIKey: MWGIUCZFWJWOGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-4-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2,7-dimethyl-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2,7-dimethyl-4-(4-pyridinylmethyl)-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): 0.8272073
• LogD (pH = 7.4): 2.5375226
• Log P: 3.0222435
• 摩尔折射率: 81.0106 cm^3
• 极化性: 31.484335 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: 3.25
• LOG S: -2.27
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2