3-[methyl({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 851276
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S1(=O)(=O)CC(N(Cc2cc(OCCN3CCOCC3)ccc2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C18H28N2O4S/c1-19(17-5-12-25(21,22)15-17)14-16-3-2-4-18(13-16)24-11-8-20-6-9-23-10-7-20/h2-4,13,17H,5-12,14-15H2,1H3
• InChIKey: HNKIALUJDMLEDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[methyl({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)methyl[3-(2-morpholin-4-ylethoxy)benzyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9730731
• LogD (pH = 7.4): 0.20165116
• Log P: 0.337199
• 摩尔折射率: 98.7085 cm^3
• 极化性: 39.570778 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.2
• LOG S: -1.05
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7