N-[2-(3-{[(cyclopent-3-en-1-yl)carbamoyl]methyl}morpholin-4-yl)-2-oxoethyl]benzamide

• ChemBase编号: 647806
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)CNC(=O)c2ccccc2)C(CC(=O)NC2CC=CC2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)CNC(=O)c1ccccc1)NC1CC=CC1
• InChI: InChI=1S/C20H25N3O4/c24-18(22-16-8-4-5-9-16)12-17-14-27-11-10-23(17)19(25)13-21-20(26)15-6-2-1-3-7-15/h1-7,16-17H,8-14H2,(H,21,26)(H,22,24)
• InChIKey: XOHGUDXITIFQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[(cyclopent-3-en-1-yl)carbamoyl]methyl}morpholin-4-yl)-2-oxoethyl]benzamide
• IUPAC传统名: N-[2-(3-{[(cyclopent-3-en-1-yl)carbamoyl]methyl}morpholin-4-yl)-2-oxoethyl]benzamide
• 别名: N-(2-{3-[2-(3-cyclopenten-1-ylamino)-2-oxoethyl]-4-morpholinyl}-2-oxoethyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.767958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13173114
• LogD (pH = 7.4): 0.1317313
• Log P: 0.13173133
• 摩尔折射率: 101.5107 cm^3
• 极化性: 38.54547 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.31
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6