1-{3-[2-(2,3-dihydro-1H-isoindol-2-yl)-2-oxoethyl]morpholin-4-yl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 597585
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N1(C(=O)CC2N(C(=O)CCc3n(cnn3)C)CCOC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1Cc2c(C1)cccc2)CC1COCCN1C(=O)CCc1nncn1C
• InChI: InChI=1S/C20H25N5O3/c1-23-14-21-22-18(23)6-7-19(26)25-8-9-28-13-17(25)10-20(27)24-11-15-4-2-3-5-16(15)12-24/h2-5,14,17H,6-13H2,1H3
• InChIKey: OMMQAYJNYGMMJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,3-dihydro-1H-isoindol-2-yl)-2-oxoethyl]morpholin-4-yl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]morpholin-4-yl}-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: 2-({4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-3-morpholinyl}acetyl)isoindoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6214642
• LogD (pH = 7.4): -0.6212924
• Log P: -0.6212902
• 摩尔折射率: 105.3868 cm^3
• 极化性: 39.55978 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.52
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5