1-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethan-1-ol

• ChemBase编号: 437981
• 分子式: C27H31NO4
• 平均质量: 433.53934
• 单一同位素质量: 433.22530848
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)Cc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O
• InChI: InChI=1S/C27H31NO4/c1-3-31-27-16-21(9-11-26(27)30-2)18-28-13-14-32-25-12-10-22(17-23(25)19-28)24(29)15-20-7-5-4-6-8-20/h4-12,16-17,24,29H,3,13-15,18-19H2,1-2H3
• InChIKey: XKMHFLOPWZKRRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-2-phenylethanol
• 别名: 1-[4-(3-ethoxy-4-methoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-phenylethanol

理论计算性质

Provided by Chembridge

• Log P: 4.75
• LOG S: -4.93
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 127.2362 cm^3
• 极化性: 49.456738 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.356652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2718592
• LogD (pH = 7.4): 4.544635
• Log P: 4.6569366