1-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 333622
• 分子式: C23H21ClN4O2
• 平均质量: 420.89144
• 单一同位素质量: 420.13530361
• SMILES: N1(C(=O)CCc2nnc(o2)Cc2c[nH]c3c2cccc3)Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2Cl)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H21ClN4O2/c24-19-6-3-4-15-14-28(11-10-17(15)19)23(29)9-8-21-26-27-22(30-21)12-16-13-25-20-7-2-1-5-18(16)20/h1-7,13,25H,8-12,14H2
• InChIKey: ZDIYPQLOLHHVMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 5-chloro-2-{3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 15.959842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9675953
• LogD (pH = 7.4): 2.9675953
• Log P: 2.9675953
• 摩尔折射率: 116.9093 cm^3
• 极化性: 44.97135 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -6.14
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5