N-cyclopentyl-N'-methyl-N'-[2-(oxan-2-yl)ethyl]butanediamide

• ChemBase编号: 552784
• 分子式: C17H30N2O3
• 平均质量: 310.4317
• 单一同位素质量: 310.22564283
• SMILES: C(=O)(N(CCC1OCCCC1)C)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C17H30N2O3/c1-19(12-11-15-8-4-5-13-22-15)17(21)10-9-16(20)18-14-6-2-3-7-14/h14-15H,2-13H2,1H3,(H,18,20)
• InChIKey: XPPWNDVKTZUBBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-methyl-N'-[2-(oxan-2-yl)ethyl]butanediamide
• IUPAC传统名: N-cyclopentyl-N'-methyl-N'-[2-(oxan-2-yl)ethyl]succinamide
• 别名: N'-cyclopentyl-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.634393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9364792
• LogD (pH = 7.4): 0.9364793
• Log P: 0.93647933
• 摩尔折射率: 86.0058 cm^3
• 极化性: 33.705204 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.13
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7