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

• ChemBase编号: 670625
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: N1(CC(=O)N2CCC(CC2)OCc2ccccc2)Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C25H32N2O4/c1-19-15-26(16-21-8-9-23(29-2)14-24(21)31-19)17-25(28)27-12-10-22(11-13-27)30-18-20-6-4-3-5-7-20/h3-9,14,19,22H,10-13,15-18H2,1-2H3
• InChIKey: PYQUAWDXOWHYTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(benzyloxy)piperidin-1-yl]-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(benzyloxy)piperidin-1-yl]-2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-{2-[4-(benzyloxy)-1-piperidinyl]-2-oxoethyl}-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5657464
• LogD (pH = 7.4): 2.591429
• Log P: 2.6484022
• 摩尔折射率: 120.7652 cm^3
• 极化性: 47.176247 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.07
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5