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

• ChemBase编号: 677011
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C1(=O)N(c2cc(NC(=O)NC[C@@H]3Oc4c(CC3)cccc4)ccc2)CCN1C
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCN(C1=O)C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C21H24N4O3/c1-24-11-12-25(21(24)27)17-7-4-6-16(13-17)23-20(26)22-14-18-10-9-15-5-2-3-8-19(15)28-18/h2-8,13,18H,9-12,14H2,1H3,(H2,22,23,26)/t18-/m1/s1
• InChIKey: NKNUZBCXUDBALW-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-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-N'-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.262088
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3334186
• LogD (pH = 7.4): 2.3334181
• Log P: 2.3334186
• 摩尔折射率: 107.1074 cm^3
• 极化性: 40.312016 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.69
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4