1-(azepan-1-yl)-3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase编号: 641404
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: c12c(OC(CN(C1)CCC(=O)N1CCCCCC1)C)ccc(c2)Cl
• Canonical SMILES: CC1CN(CCC(=O)N2CCCCCC2)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C19H27ClN2O2/c1-15-13-21(14-16-12-17(20)6-7-18(16)24-15)11-8-19(23)22-9-4-2-3-5-10-22/h6-7,12,15H,2-5,8-11,13-14H2,1H3
• InChIKey: NMAJNDYSCPRWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 1-(azepan-1-yl)-3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• 别名: 4-[3-(1-azepanyl)-3-oxopropyl]-7-chloro-2-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): 1.2728758
• LogD (pH = 7.4): 2.9069037
• Log P: 3.2564065
• 摩尔折射率: 97.4611 cm^3
• 极化性: 38.077286 Å^3
• 极化表面积: 32.78 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: 4.46
• LOG S: -3.82
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3