1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methyl-3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 629357
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(c2cc(NC(=O)N(CC3(CO)CCOCC3)C)ccc2)C(=O)CCC1C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1cccc(c1)N1C(C)CCC1=O)C
• InChI: InChI=1S/C20H29N3O4/c1-15-6-7-18(25)23(15)17-5-3-4-16(12-17)21-19(26)22(2)13-20(14-24)8-10-27-11-9-20/h3-5,12,15,24H,6-11,13-14H2,1-2H3,(H,21,26)
• InChIKey: VTECPPNQGASOSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methyl-3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methyl-3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-N'-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.143496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.58913374
• LogD (pH = 7.4): 0.589133
• Log P: 0.58913374
• 摩尔折射率: 104.1504 cm^3
• 极化性: 39.520187 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.44
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5