N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 715489
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(onc1COC)c1cnc(NC[C@@H]2Oc3c(CC2)cccc3)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C19H20N4O3/c1-24-12-18-22-19(26-23-18)14-7-9-17(20-10-14)21-11-15-8-6-13-4-2-3-5-16(13)25-15/h2-5,7,9-10,15H,6,8,11-12H2,1H3,(H,20,21)/t15-/m1/s1
• InChIKey: QKAINBLCCLMPKP-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.405355
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0700648
• LogD (pH = 7.4): 3.1863945
• Log P: 3.1881104
• 摩尔折射率: 109.3369 cm^3
• 极化性: 37.171944 Å^3
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.95
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 5