(4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

• ChemBase编号: 448218
• 分子式: C20H25NO3S
• 平均质量: 359.4824
• 单一同位素质量: 359.15551467
• SMILES: s1c(ccc1CN1Cc2c(OCC1)ccc(c2)CO)C1OCCCC1
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C20H25NO3S/c22-14-15-4-6-18-16(11-15)12-21(8-10-24-18)13-17-5-7-20(25-17)19-3-1-2-9-23-19/h4-7,11,19,22H,1-3,8-10,12-14H2
• InChIKey: UCXBQLJKXUXKBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol
• IUPAC传统名: (4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanol
• 别名: (4-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.991461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.683955
• LogD (pH = 7.4): 3.1661825
• Log P: 3.3738005
• 摩尔折射率: 100.5767 cm^3
• 极化性: 39.033733 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.66
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4