2-(4-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}morpholin-2-yl)ethan-1-ol

• ChemBase编号: 402727
• 分子式: C19H21NO2S
• 平均质量: 327.44054
• 单一同位素质量: 327.12929992
• SMILES: s1c2c(c3c1cccc3)cccc2CN1CC(OCC1)CCO
• Canonical SMILES: OCCC1OCCN(C1)Cc1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C19H21NO2S/c21-10-8-15-13-20(9-11-22-15)12-14-4-3-6-17-16-5-1-2-7-18(16)23-19(14)17/h1-7,15,21H,8-13H2
• InChIKey: HKXUGZSBSURHFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}morpholin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}morpholin-2-yl)ethanol
• 别名: 2-[4-(dibenzo[b,d]thien-4-ylmethyl)morpholin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.8879385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9198828
• LogD (pH = 7.4): 2.6240687
• Log P: 3.0973747
• 摩尔折射率: 94.0775 cm^3
• 极化性: 39.066235 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.1
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4