3-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-1-[3-(1,3-thiazol-4-yl)phenyl]urea

• ChemBase编号: 441246
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: C1(CC1)(CN1CCOCC1)CNC(=O)Nc1cc(c2ncsc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1cscn1)NCC1(CC1)CN1CCOCC1
• InChI: InChI=1S/C19H24N4O2S/c24-18(20-12-19(4-5-19)13-23-6-8-25-9-7-23)22-16-3-1-2-15(10-16)17-11-26-14-21-17/h1-3,10-11,14H,4-9,12-13H2,(H2,20,22,24)
• InChIKey: ZWZSIZUSKFOCAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.347976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.678318
• LogD (pH = 7.4): 2.0232356
• Log P: 2.1610081
• 摩尔折射率: 103.3831 cm^3
• 极化性: 40.555927 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.75
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6