3-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1-[2-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 769819
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1c(CN2CCOCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1CN1CCOCC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H21N3O4S/c20-16(17-14-5-10-24(21,22)12-14)18-15-4-2-1-3-13(15)11-19-6-8-23-9-7-19/h1-5,10,14H,6-9,11-12H2,(H2,17,18,20)
• InChIKey: HEJDSOZGMXMFQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC传统名: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N'-[2-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.055158
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16119395
• LogD (pH = 7.4): -0.080895595
• Log P: -0.07976859
• 摩尔折射率: 92.5727 cm^3
• 极化性: 35.809998 Å^3
• 极化表面积: 87.74 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: -0.72
• LOG S: -2.46
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4