2-({4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 718239
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)nc(oc1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1coc(n1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H23N5O3/c1-14-20(24-29-23-14)18-7-4-9-26(18)21(27)17-13-28-19(22-17)12-25-10-8-15-5-2-3-6-16(15)11-25/h2-3,5-6,13,18H,4,7-12H2,1H3
• InChIKey: JRUCELXHJHNELM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-({4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(4-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]carbonyl}-1,3-oxazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.89148456
• LogD (pH = 7.4): 1.504286
• Log P: 1.521819
• 摩尔折射率: 107.3979 cm^3
• 极化性: 39.980106 Å^3
• 极化表面积: 88.5 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: 7
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.09
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 4