(4-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)(pyridin-4-yl)methanol

• ChemBase编号: 721018
• 分子式: C30H30N2O4
• 平均质量: 482.5702
• 单一同位素质量: 482.22055745
• SMILES: c12cc(C(c3ccncc3)O)ccc2OCCN(C1)Cc1cc(c(OCc2ccccc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CN1CCOc2c(C1)cc(cc2)C(c1ccncc1)O
• InChI: InChI=1S/C30H30N2O4/c1-34-29-17-23(7-9-28(29)36-21-22-5-3-2-4-6-22)19-32-15-16-35-27-10-8-25(18-26(27)20-32)30(33)24-11-13-31-14-12-24/h2-14,17-18,30,33H,15-16,19-21H2,1H3
• InChIKey: WEUMJDXTLSRJIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)(pyridin-4-yl)methanol
• IUPAC传统名: (4-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)(pyridin-4-yl)methanol
• 别名: {4-[4-(benzyloxy)-3-methoxybenzyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(4-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.575318
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.056456
• LogD (pH = 7.4): 4.409104
• Log P: 4.518268
• 摩尔折射率: 140.1883 cm^3
• 极化性: 54.53686 Å^3
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.97
• LOG S: -5.14
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 7