1-[3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-oxopropyl]piperidin-2-one

• ChemBase编号: 412962
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CCN2C(=O)CCCC2)Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)C(=O)CCN1CCCCC1=O
• InChI: InChI=1S/C19H26N2O4/c1-14-12-21(13-15-6-7-16(24-2)11-17(15)25-14)19(23)8-10-20-9-4-3-5-18(20)22/h6-7,11,14H,3-5,8-10,12-13H2,1-2H3
• InChIKey: QTBPCDUZCPQQPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-oxopropyl]piperidin-2-one
• IUPAC传统名: 1-[3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]piperidin-2-one
• 别名: 1-[3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-3-oxopropyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0982215
• LogD (pH = 7.4): 1.0982217
• Log P: 1.0982217
• 摩尔折射率: 94.144 cm^3
• 极化性: 36.59747 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -0.9
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3