1-[2-(2-phenylethyl)morpholine-4-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 556879
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C1(C(=O)N2CC(OCC2)CCc2ccccc2)(CC1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C17H22N2O3/c18-15(20)17(8-9-17)16(21)19-10-11-22-14(12-19)7-6-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H2,18,20)
• InChIKey: IFNGNZOYNZVFIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-phenylethyl)morpholine-4-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[2-(2-phenylethyl)morpholine-4-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[2-(2-phenylethyl)-4-morpholinyl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.897596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4365939
• LogD (pH = 7.4): 1.4365939
• Log P: 1.4365939
• 摩尔折射率: 82.4122 cm^3
• 极化性: 32.17228 Å^3
• 极化表面积: 72.63 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.86
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5