2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 316068
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)CN2Cc3c(OC(C2)C)ccc(c3)C)C(c2ncccc2)CCCC1
• Canonical SMILES: CC1CN(CC(=O)N2CCCCC2c2ccccn2)Cc2c(O1)ccc(c2)C
• InChI: InChI=1S/C23H29N3O2/c1-17-9-10-22-19(13-17)15-25(14-18(2)28-22)16-23(27)26-12-6-4-8-21(26)20-7-3-5-11-24-20/h3,5,7,9-11,13,18,21H,4,6,8,12,14-16H2,1-2H3
• InChIKey: BVKZZJCLPLUMTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 2,7-dimethyl-4-{2-oxo-2-[2-(2-pyridinyl)-1-piperidinyl]ethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9545773
• LogD (pH = 7.4): 3.1864324
• Log P: 3.2844305
• 摩尔折射率: 110.0759 cm^3
• 极化性: 42.995293 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.96
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3