2-methoxy-2-phenyl-1-(7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 389460
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: N1(C(=O)C(c2ccccc2)OC)Cc2c(OCC1)ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: COC(C(=O)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1)c1ccccc1
• InChI: InChI=1S/C29H33N3O4/c1-34-28(23-6-3-2-4-7-23)29(33)32-16-17-35-27-10-9-22(18-24(27)21-32)20-31-14-11-25(12-15-31)36-26-8-5-13-30-19-26/h2-10,13,18-19,25,28H,11-12,14-17,20-21H2,1H3
• InChIKey: IVXFURZMQHBKIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-phenyl-1-(7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-2-phenyl-1-(7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-[methoxy(phenyl)acetyl]-7-{[4-(3-pyridinyloxy)-1-piperidinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.44768974
• LogD (pH = 7.4): 2.2516382
• Log P: 2.9505842
• 摩尔折射率: 138.5474 cm^3
• 极化性: 54.027264 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.62
• LOG S: -3.31
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6