N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carboxamide

• ChemBase编号: 537520
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)N1CCCOc2c(C1)cccc2OC)C
• InChI: InChI=1S/C20H28N4O3/c1-5-10-24-15(3)18(14(2)22-24)21-20(25)23-11-7-12-27-19-16(13-23)8-6-9-17(19)26-4/h6,8-9H,5,7,10-13H2,1-4H3,(H,21,25)
• InChIKey: ZDQNALNVAYAYMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carboxamide
• IUPAC传统名: N-(3,5-dimethyl-1-propylpyrazol-4-yl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxamide
• 别名: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-10-methoxy-3,4-dihydro-2H-1,5-benzoxazocine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.290208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2597656
• LogD (pH = 7.4): 2.2603884
• Log P: 2.2604501
• 摩尔折射率: 117.7437 cm^3
• 极化性: 39.71815 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 3.05
• LOG S: -4.52
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4