2,2-diphenyl-1-[4-(thian-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethan-1-ol

• ChemBase编号: 476501
• 分子式: C28H31NO2S
• 平均质量: 445.61624
• 单一同位素质量: 445.20755024
• SMILES: N1(Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1)C1CCSCC1
• Canonical SMILES: OC(C(c1ccccc1)c1ccccc1)c1ccc2c(c1)CN(CCO2)C1CCSCC1
• InChI: InChI=1S/C28H31NO2S/c30-28(27(21-7-3-1-4-8-21)22-9-5-2-6-10-22)23-11-12-26-24(19-23)20-29(15-16-31-26)25-13-17-32-18-14-25/h1-12,19,25,27-28,30H,13-18,20H2
• InChIKey: IQLCDMLCKVKFMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diphenyl-1-[4-(thian-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethan-1-ol
• IUPAC传统名: 2,2-diphenyl-1-[4-(thian-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
• 别名: 2,2-diphenyl-1-[4-(tetrahydro-2H-thiopyran-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.013148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4817169
• LogD (pH = 7.4): 4.250118
• Log P: 5.242435
• 摩尔折射率: 133.9683 cm^3
• 极化性: 52.313454 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.83
• LOG S: -5.74
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5