3-[({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)(methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 581058
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S1(=O)(=O)CC(N(Cc2ccc(cc2)OCCCn2cncc2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)Cc1ccc(cc1)OCCCn1cncc1
• InChI: InChI=1S/C18H25N3O3S/c1-20(17-7-12-25(22,23)14-17)13-16-3-5-18(6-4-16)24-11-2-9-21-10-8-19-15-21/h3-6,8,10,15,17H,2,7,9,11-14H2,1H3
• InChIKey: WNEUUZPEBHDIDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)(methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[({4-[3-(imidazol-1-yl)propoxy]phenyl}methyl)(methyl)amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl){4-[3-(1H-imidazol-1-yl)propoxy]benzyl}methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.240316
• LogD (pH = 7.4): 0.35860407
• Log P: 0.5039416
• 摩尔折射率: 98.4208 cm^3
• 极化性: 38.882015 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -1.49
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8