1-[1-(morpholin-4-ylmethyl)cyclopentyl]-3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase编号: 741096
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C(=O)(NC1(CN2CCOCC2)CCCC1)Nc1cc2c(C(=O)OC2)cc1
• Canonical SMILES: O=C(NC1(CCCC1)CN1CCOCC1)Nc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C19H25N3O4/c23-17-16-4-3-15(11-14(16)12-26-17)20-18(24)21-19(5-1-2-6-19)13-22-7-9-25-10-8-22/h3-4,11H,1-2,5-10,12-13H2,(H2,20,21,24)
• InChIKey: SWIBBRSGJATGDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(morpholin-4-ylmethyl)cyclopentyl]-3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC传统名: 1-[1-(morpholin-4-ylmethyl)cyclopentyl]-3-(1-oxo-3H-2-benzofuran-5-yl)urea
• 别名: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-N'-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.680402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19238856
• LogD (pH = 7.4): 1.5789175
• Log P: 1.7344056
• 摩尔折射率: 98.4707 cm^3
• 极化性: 37.394863 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.85
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4