4-{3-[9-methoxy-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butyl}phenol

• ChemBase编号: 558713
• 分子式: C27H31NO4
• 平均质量: 433.53934
• 单一同位素质量: 433.22530848
• SMILES: c12c(c(cc(c2)c2ccc(cc2)OC)OC)OCCN(C1)C(CCc1ccc(cc1)O)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(CCc1ccc(cc1)O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C27H31NO4/c1-19(4-5-20-6-10-24(29)11-7-20)28-14-15-32-27-23(18-28)16-22(17-26(27)31-3)21-8-12-25(30-2)13-9-21/h6-13,16-17,19,29H,4-5,14-15,18H2,1-3H3
• InChIKey: MRNXPXHJOBFQOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[9-methoxy-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butyl}phenol
• IUPAC传统名: 4-{3-[9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butyl}phenol
• 别名: 4-{3-[9-methoxy-7-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]butyl}phenol

理论计算性质

JChem

• Acid pKa: 10.307949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5881417
• LogD (pH = 7.4): 4.3333983
• Log P: 5.3415813
• 摩尔折射率: 127.5258 cm^3
• 极化性: 50.82585 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.98
• LOG S: -5.08
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5