1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 459772
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(c2c(cc(NC(=O)NC[C@@H]3Oc4c(CC3)cccc4)cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)N1CCCC1=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C22H25N3O3/c1-15-13-17(9-11-19(15)25-12-4-7-21(25)26)24-22(27)23-14-18-10-8-16-5-2-3-6-20(16)28-18/h2-3,5-6,9,11,13,18H,4,7-8,10,12,14H2,1H3,(H2,23,24,27)/t18-/m1/s1
• InChIKey: SDPMGOFEFCUARP-GOSISDBHSA-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-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1315613
• LogD (pH = 7.4): 3.131561
• Log P: 3.1315613
• 摩尔折射率: 108.5428 cm^3
• 极化性: 40.932964 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.71442

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.69
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4