3-(1,1-dioxo-1λ6-thiolan-3-yl)-1-[3-(3-methoxyphenyl)phenyl]-3-methylurea

• ChemBase编号: 856382
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2cc(c3cc(OC)ccc3)ccc2)C)CC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)N(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C19H22N2O4S/c1-21(17-9-10-26(23,24)13-17)19(22)20-16-7-3-5-14(11-16)15-6-4-8-18(12-15)25-2/h3-8,11-12,17H,9-10,13H2,1-2H3,(H,20,22)
• InChIKey: SRCGFIRJFTUBTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-1-[3-(3-methoxyphenyl)phenyl]-3-methylurea
• IUPAC传统名: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-1-[3-(3-methoxyphenyl)phenyl]-3-methylurea
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N'-(3'-methoxybiphenyl-3-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.271287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5944005
• LogD (pH = 7.4): 1.5943999
• Log P: 1.5944005
• 摩尔折射率: 101.5415 cm^3
• 极化性: 40.611965 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.12
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4