1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 553739
• 分子式: C28H31NO6S
• 平均质量: 509.61384
• 单一同位素质量: 509.18720872
• SMILES: c12c(c(cc(c2)c2ccc(SC)cc2)OC)OCCN(C(=O)Cc2cc(c(c(c2)OC)OC)OC)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cc(OC)c(c(c1)OC)OC)c1ccc(cc1)SC
• InChI: InChI=1S/C28H31NO6S/c1-31-23-12-18(13-24(32-2)28(23)34-4)14-26(30)29-10-11-35-27-21(17-29)15-20(16-25(27)33-3)19-6-8-22(36-5)9-7-19/h6-9,12-13,15-16H,10-11,14,17H2,1-5H3
• InChIKey: BJRAOKPMIAMDNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 9-methoxy-7-[4-(methylthio)phenyl]-4-[(3,4,5-trimethoxyphenyl)acetyl]-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): 4.291438
• LogD (pH = 7.4): 4.291438
• Log P: 4.291438
• 摩尔折射率: 141.8359 cm^3
• 极化性: 56.177937 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.57
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 3