methyl 4-[(7-{[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]benzoate

• ChemBase编号: 458285
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: c12CN(Cc3ccc(C(=O)OC)cc3)CCOc1ccc(c2)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C29H33N3O4/c1-35-28(33)24-7-4-22(5-8-24)19-32-15-16-36-27-9-6-23(17-25(27)21-32)20-31-13-10-29(34,11-14-31)26-3-2-12-30-18-26/h2-9,12,17-18,34H,10-11,13-16,19-21H2,1H3
• InChIKey: LHJXQLWMURPKSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(7-{[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(7-{[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoate
• 别名: methyl 4-{[7-{[4-hydroxy-4-(3-pyridinyl)-1-piperidinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 13.787231
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.98971546
• LogD (pH = 7.4): 2.0939925
• Log P: 3.0034223
• 摩尔折射率: 140.3451 cm^3
• 极化性: 54.32795 Å^3
• 极化表面积: 75.13 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: 7
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.36
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6