3-(2-oxoazepan-1-yl)-N-[(4-phenyloxan-4-yl)methyl]propanamide

• ChemBase编号: 592650
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCCCC1)CCC(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(NCC1(CCOCC1)c1ccccc1)CCN1CCCCCC1=O
• InChI: InChI=1S/C21H30N2O3/c24-19(10-14-23-13-6-2-5-9-20(23)25)22-17-21(11-15-26-16-12-21)18-7-3-1-4-8-18/h1,3-4,7-8H,2,5-6,9-17H2,(H,22,24)
• InChIKey: JVEKSDBTSRVEPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxoazepan-1-yl)-N-[(4-phenyloxan-4-yl)methyl]propanamide
• IUPAC传统名: 3-(2-oxoazepan-1-yl)-N-[(4-phenyloxan-4-yl)methyl]propanamide
• 别名: 3-(2-oxoazepan-1-yl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.887286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.598525
• LogD (pH = 7.4): 1.5985253
• Log P: 1.5985253
• 摩尔折射率: 101.6461 cm^3
• 极化性: 39.602165 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.95
• LOG S: -3.48
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6