N-{1-[({[4-(morpholin-4-yl)phenyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 589647
• 分子式: C24H25N5O5
• 平均质量: 463.4858
• 单一同位素质量: 463.18556893
• SMILES: n1(ncc(c1)NC(=O)c1cc2c(OCO2)cc1)CC(=O)NCc1ccc(N2CCOCC2)cc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2)NCc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C24H25N5O5/c30-23(25-12-17-1-4-20(5-2-17)28-7-9-32-10-8-28)15-29-14-19(13-26-29)27-24(31)18-3-6-21-22(11-18)34-16-33-21/h1-6,11,13-14H,7-10,12,15-16H2,(H,25,30)(H,27,31)
• InChIKey: MAXUAIJFFZIKCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[({[4-(morpholin-4-yl)phenyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{1-[({[4-(morpholin-4-yl)phenyl]methyl}carbamoyl)methyl]pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[1-(2-{[4-(4-morpholinyl)benzyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.6249149
• LogD (pH = 7.4): 1.6249566
• Log P: 1.6249574
• 摩尔折射率: 137.181 cm^3
• 极化性: 47.058716 Å^3
• 极化表面积: 106.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.498183
• 质子受体: 7
• 质子供体: 2

Provided by Chembridge

• Log P: 1.62
• LOG S: -4.33
• 极化表面积: 106.95 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 2