3-(1,3-benzothiazol-6-yl)-1-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]urea

• ChemBase编号: 402824
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(C(N2CCOCC2)CNC(=O)Nc2cc3scnc3cc2)oc(cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)scn2)NCC(c1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C19H22N4O3S/c1-13-2-5-17(26-13)16(23-6-8-25-9-7-23)11-20-19(24)22-14-3-4-15-18(10-14)27-12-21-15/h2-5,10,12,16H,6-9,11H2,1H3,(H2,20,22,24)
• InChIKey: PVPVUHXZHZDLSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzothiazol-6-yl)-1-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]urea
• IUPAC传统名: 3-(1,3-benzothiazol-6-yl)-1-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]urea
• 别名: N-1,3-benzothiazol-6-yl-N'-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]urea

理论计算性质

JChem

• Acid pKa: 13.138505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6622669
• LogD (pH = 7.4): 2.0765743
• Log P: 2.085505
• 摩尔折射率: 104.4821 cm^3
• 极化性: 40.567425 Å^3
• 极化表面积: 79.63 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: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.61
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 5