1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 511163
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: COc1nn(c(c1NC(=O)NC[C@H]1CCc2c(O1)cccc2)C)C
• InChI: InChI=1S/C17H22N4O3/c1-11-15(16(23-3)20-21(11)2)19-17(22)18-10-13-9-8-12-6-4-5-7-14(12)24-13/h4-7,13H,8-10H2,1-3H3,(H2,18,19,22)/t13-/m1/s1
• InChIKey: NLJXPHVRDSEXJL-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-N'-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.406808
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3535554
• LogD (pH = 7.4): 2.353162
• Log P: 2.3535683
• 摩尔折射率: 103.4572 cm^3
• 极化性: 34.217064 Å^3
• 极化表面积: 77.41 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: 2
• Log P: 2.57
• LOG S: -3.8
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 4