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

• ChemBase编号: 468385
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(nnn(c1)C[C@@H]1NCCC1)c1c2oc3c(c2ccc1)cccc3
• Canonical SMILES: C1CN[C@H](C1)Cn1nnc(c1)c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C19H18N4O/c1-2-9-18-14(6-1)15-7-3-8-16(19(15)24-18)17-12-23(22-21-17)11-13-5-4-10-20-13/h1-3,6-9,12-13,20H,4-5,10-11H2/t13-/m1/s1
• InChIKey: KHNPZNZDZNTANE-CYBMUJFWSA-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-yl}-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1-[(2R)-pyrrolidin-2-ylmethyl]-1,2,3-triazole
• 别名: 4-dibenzo[b,d]furan-4-yl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09539222
• LogD (pH = 7.4): 0.37133753
• Log P: 3.332468
• 摩尔折射率: 103.187 cm^3
• 极化性: 39.171097 Å^3
• 极化表面积: 55.88 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: 3.32
• LOG S: -4.46
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 3