N-{[3-(cyclopentyloxy)phenyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]propanamide

• ChemBase编号: 845325
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: N(C(=O)CCn1nc(cc1)C)([C@@H]1C(=O)NCCCC1)Cc1cc(OC2CCCC2)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)CCn1ccc(n1)C)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C25H34N4O3/c1-19-12-15-28(27-19)16-13-24(30)29(23-11-4-5-14-26-25(23)31)18-20-7-6-10-22(17-20)32-21-8-2-3-9-21/h6-7,10,12,15,17,21,23H,2-5,8-9,11,13-14,16,18H2,1H3,(H,26,31)/t23-/m0/s1
• InChIKey: YVTMHCQKKNLZII-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cyclopentyloxy)phenyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]propanamide
• IUPAC传统名: N-{[3-(cyclopentyloxy)phenyl]methyl}-3-(3-methylpyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]propanamide
• 别名: N-[3-(cyclopentyloxy)benzyl]-3-(3-methyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxo-3-azepanyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.771556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7653496
• LogD (pH = 7.4): 2.7664108
• Log P: 2.7664244
• 摩尔折射率: 134.1323 cm^3
• 极化性: 47.752167 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -3.97
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8