N-cyclopentyl-N'-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)butanediamide

• ChemBase编号: 496611
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(NC1CCCC1)CCC(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)CCCO2)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C19H26N2O3/c22-18(9-10-19(23)21-16-5-1-2-6-16)20-13-14-7-8-17-15(12-14)4-3-11-24-17/h7-8,12,16H,1-6,9-11,13H2,(H,20,22)(H,21,23)
• InChIKey: JFIOLAZAIKWQOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)butanediamide
• IUPAC传统名: N-cyclopentyl-N'-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)succinamide
• 别名: N-cyclopentyl-N'-(3,4-dihydro-2H-chromen-6-ylmethyl)succinamide

理论计算性质

JChem

• Acid pKa: 15.239097
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8409448
• LogD (pH = 7.4): 1.8409448
• Log P: 1.8409448
• 摩尔折射率: 92.3744 cm^3
• 极化性: 35.82794 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.66
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6