1-[(1-hydroxycyclohexyl)methyl]-3-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 668349
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(c(N2CCCC2)cccc1NC(=O)NCC1(O)CCCCC1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)N1CCCC1)NCC1(O)CCCCC1
• InChI: InChI=1S/C19H29N3O2/c1-15-16(8-7-9-17(15)22-12-5-6-13-22)21-18(23)20-14-19(24)10-3-2-4-11-19/h7-9,24H,2-6,10-14H2,1H3,(H2,20,21,23)
• InChIKey: OTWLEZSGXQXXRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-hydroxycyclohexyl)methyl]-3-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-[(1-hydroxycyclohexyl)methyl]-3-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea
• 别名: N-[(1-hydroxycyclohexyl)methyl]-N'-(2-methyl-3-pyrrolidin-1-ylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.5773115
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1063254
• LogD (pH = 7.4): 3.1605494
• Log P: 3.1612866
• 摩尔折射率: 98.7013 cm^3
• 极化性: 36.824265 Å^3
• 极化表面积: 64.6 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: 2
• 质子供体: 3
• Log P: 3.18
• LOG S: -4.33
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4