N-(cyclopent-3-en-1-yl)-2-[4-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 475206
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1C(CC(=O)NC2CC=CC2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1c(C)cc(n(c1=O)C)C)NC1CC=CC1
• InChI: InChI=1S/C20H27N3O4/c1-13-10-14(2)22(3)19(25)18(13)20(26)23-8-9-27-12-16(23)11-17(24)21-15-6-4-5-7-15/h4-5,10,15-16H,6-9,11-12H2,1-3H3,(H,21,24)
• InChIKey: GXKDRLOQNCXNKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopent-3-en-1-yl)-2-[4-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-(cyclopent-3-en-1-yl)-2-[4-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)morpholin-3-yl]acetamide
• 别名: N-3-cyclopenten-1-yl-2-{4-[(1,4,6-trimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.459035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12059999
• LogD (pH = 7.4): -0.120599136
• Log P: -0.12059912
• 摩尔折射率: 104.5104 cm^3
• 极化性: 39.005646 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.82
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4