5-[(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-N,N-dimethylpyridin-2-amine

• ChemBase编号: 422343
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: c12CN(Cc3cnc(N(C)C)cc3)CCOc1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C17H20ClN3O/c1-20(2)17-6-3-13(10-19-17)11-21-7-8-22-16-5-4-15(18)9-14(16)12-21/h3-6,9-10H,7-8,11-12H2,1-2H3
• InChIKey: MFAWYPFLHLWNKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-[(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-N,N-dimethylpyridin-2-amine
• 别名: 5-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4472246
• LogD (pH = 7.4): 3.3590293
• Log P: 3.3987932
• 摩尔折射率: 91.0975 cm^3
• 极化性: 34.534172 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.09
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3