N-[2-(3-methoxyphenyl)-1-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 434382
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC(C(N(C(=O)c2nn(cc2)C)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C27H35N5O4/c1-18(2)25-17-23(29-36-25)27(34)32-13-9-20(10-14-32)24(16-19-7-6-8-21(15-19)35-5)31(4)26(33)22-11-12-30(3)28-22/h6-8,11-12,15,17-18,20,24H,9-10,13-14,16H2,1-5H3
• InChIKey: CBMOBTBFMIXYCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1-[1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-[1-{1-[(5-isopropyl-3-isoxazolyl)carbonyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4061053
• LogD (pH = 7.4): 3.4061067
• Log P: 3.4061067
• 摩尔折射率: 149.3883 cm^3
• 极化性: 51.756744 Å^3
• 极化表面积: 93.7 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: 7
• 质子供体: 0
• Log P: 1.82
• LOG S: -5.35
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 6