1-[3-(diethylamino)pyrrolidin-1-yl]-3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one

• ChemBase编号: 603472
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: N1(C(=O)CCc2nnc(o2)Cc2c(ccc(c2)OC)OC)CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC)CC
• InChI: InChI=1S/C22H32N4O4/c1-5-25(6-2)17-11-12-26(15-17)22(27)10-9-20-23-24-21(30-20)14-16-13-18(28-3)7-8-19(16)29-4/h7-8,13,17H,5-6,9-12,14-15H2,1-4H3
• InChIKey: YUWPKESIDONPNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(diethylamino)pyrrolidin-1-yl]-3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• IUPAC传统名: 1-[3-(diethylamino)pyrrolidin-1-yl]-3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: 1-{3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]propanoyl}-N,N-diethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.479259
• LogD (pH = 7.4): -1.0903214
• Log P: 0.8655468
• 摩尔折射率: 116.1051 cm^3
• 极化性: 44.112072 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.56
• LOG S: -1.97
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 5