1-[7-(5-chloropyridin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methoxyethan-1-one

• ChemBase编号: 353140
• 分子式: C18H19ClN2O4
• 平均质量: 362.80746
• 单一同位素质量: 362.10333478
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)OC)OCCN(C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2OC)c1ccc(cn1)Cl
• InChI: InChI=1S/C18H19ClN2O4/c1-23-11-17(22)21-5-6-25-18-13(10-21)7-12(8-16(18)24-2)15-4-3-14(19)9-20-15/h3-4,7-9H,5-6,10-11H2,1-2H3
• InChIKey: SQAYAADERBUHOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5-chloropyridin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[7-(5-chloropyridin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone
• 别名: 7-(5-chloro-2-pyridinyl)-9-methoxy-4-(methoxyacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 19.770523
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8995401
• LogD (pH = 7.4): 1.8999901
• Log P: 1.8999958
• 摩尔折射率: 93.6948 cm^3
• 极化性: 37.679737 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.34
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 2