N-cyclopentyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanediamide

• ChemBase编号: 738700
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c12c(OCCCO1)ccc(c2)CNC(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCCCO2)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C19H26N2O4/c22-18(8-9-19(23)21-15-4-1-2-5-15)20-13-14-6-7-16-17(12-14)25-11-3-10-24-16/h6-7,12,15H,1-5,8-11,13H2,(H,20,22)(H,21,23)
• InChIKey: SYQUGLBYZKNWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanediamide
• IUPAC传统名: N-cyclopentyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)succinamide
• 别名: N-cyclopentyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)succinamide

理论计算性质

JChem

• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.013477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0872511
• LogD (pH = 7.4): 1.0872512
• Log P: 1.0872512
• 摩尔折射率: 93.8234 cm^3
• 极化性: 36.598827 Å^3

Provided by Chembridge

• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.45