3-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-1-[4-(pyridin-3-yloxy)phenyl]urea

• ChemBase编号: 622099
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C1(CC1)(CN1CCOCC1)CNC(=O)Nc1ccc(Oc2cnccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Oc1cccnc1)NCC1(CC1)CN1CCOCC1
• InChI: InChI=1S/C21H26N4O3/c26-20(23-15-21(7-8-21)16-25-10-12-27-13-11-25)24-17-3-5-18(6-4-17)28-19-2-1-9-22-14-19/h1-6,9,14H,7-8,10-13,15-16H2,(H2,23,24,26)
• InChIKey: NBXVWTOTAINXIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-1-[4-(pyridin-3-yloxy)phenyl]urea
• IUPAC传统名: 3-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-1-[4-(pyridin-3-yloxy)phenyl]urea
• 别名: N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-N'-[4-(pyridin-3-yloxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.057183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22179572
• LogD (pH = 7.4): 1.6133456
• Log P: 1.7517545
• 摩尔折射率: 107.4944 cm^3
• 极化性: 41.269276 Å^3
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.86
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 7