N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalene-2-carboxamide

• ChemBase编号: 598020
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1c(cc(o1)CN(C(=O)C1Cc2c(CC1)cccc2)C)c1ccncc1
• Canonical SMILES: CN(C(=O)C1CCc2c(C1)cccc2)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C21H21N3O2/c1-24(14-19-13-20(23-26-19)16-8-10-22-11-9-16)21(25)18-7-6-15-4-2-3-5-17(15)12-18/h2-5,8-11,13,18H,6-7,12,14H2,1H3
• InChIKey: SLRVBEDGTLKHTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• 别名: N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-1,2,3,4-tetrahydro-2-naphthalenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1082833
• LogD (pH = 7.4): 3.1130161
• Log P: 3.113077
• 摩尔折射率: 99.9351 cm^3
• 极化性: 39.334885 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.38
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4