(4-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 738015
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: c12oc3c(c1cccc2CN1CC(COCC1)CO)cccc3
• Canonical SMILES: OCC1COCCN(C1)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C19H21NO3/c21-12-14-10-20(8-9-22-13-14)11-15-4-3-6-17-16-5-1-2-7-18(16)23-19(15)17/h1-7,14,21H,8-13H2
• InChIKey: ROTYECDOFZMMDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-1,4-oxazepan-6-yl)methanol
• 别名: [4-(dibenzo[b,d]furan-4-ylmethyl)-1,4-oxazepan-6-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.93428385
• LogD (pH = 7.4): 0.6841224
• Log P: 2.2378273
• 摩尔折射率: 89.6937 cm^3
• 极化性: 37.275433 Å^3
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.49
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 3