N-cyclohexyl-3-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]propanamide

• ChemBase编号: 368891
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: O1c2c(OCC1CN(CCC(=O)NC1CCCCC1)C)cccc2
• Canonical SMILES: CN(CC1COc2c(O1)cccc2)CCC(=O)NC1CCCCC1
• InChI: InChI=1S/C19H28N2O3/c1-21(12-11-19(22)20-15-7-3-2-4-8-15)13-16-14-23-17-9-5-6-10-18(17)24-16/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3,(H,20,22)
• InChIKey: RWDKUEUUDMSRTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]propanamide
• IUPAC传统名: N-cyclohexyl-3-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]propanamide
• 别名: N-cyclohexyl-3-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 15.445841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21353823
• LogD (pH = 7.4): 1.5587004
• Log P: 2.49579
• 摩尔折射率: 93.2218 cm^3
• 极化性: 36.89937 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.74
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6