4-(cyclohex-3-en-1-ylmethyl)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 535603
• 分子式: C20H23NO2S
• 平均质量: 341.46712
• 单一同位素质量: 341.14494998
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)CC1CC=CCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CC1CCC=CC1)c1cccs1
• InChI: InChI=1S/C20H23NO2S/c22-18-12-16(19-7-4-10-24-19)11-17-14-21(8-9-23-20(17)18)13-15-5-2-1-3-6-15/h1-2,4,7,10-12,15,22H,3,5-6,8-9,13-14H2
• InChIKey: DNJWACSLKAUOLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohex-3-en-1-ylmethyl)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(cyclohex-3-en-1-ylmethyl)-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(3-cyclohexen-1-ylmethyl)-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 5.41
• LOG S: -4.47

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.551981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7575352
• LogD (pH = 7.4): 3.525841
• Log P: 4.263424
• 摩尔折射率: 99.9635 cm^3
• 极化性: 39.467976 Å^3
• 极化表面积: 32.7 Å^2