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

• ChemBase编号: 696018
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: N1(CC(=O)N2CCC(C(=O)N3CCCC3)CC2)Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(=O)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H33N3O4/c1-17-14-24(15-19-5-6-20(29-2)13-21(19)30-17)16-22(27)25-11-7-18(8-12-25)23(28)26-9-3-4-10-26/h5-6,13,17-18H,3-4,7-12,14-16H2,1-2H3
• InChIKey: PZIPMLKKAGPHIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
• 别名: 8-methoxy-2-methyl-4-{2-oxo-2-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]ethyl}-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): -5.962801E-4
• LogD (pH = 7.4): 1.0250872
• Log P: 1.0820606
• 摩尔折射率: 115.2156 cm^3
• 极化性: 44.7531 Å^3
• 极化表面积: 62.32 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: 1.21
• LOG S: -1.24
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3