4-[(dimethylamino)methyl]-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}azepan-4-ol

• ChemBase编号: 714927
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1scc2c1OCCO2)C
• InChI: InChI=1S/C16H24N2O4S/c1-17(2)11-16(20)4-3-6-18(7-5-16)15(19)14-13-12(10-23-14)21-8-9-22-13/h10,20H,3-9,11H2,1-2H3
• InChIKey: OXIUHIOSGZOKFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}azepan-4-ol
• 别名: 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-4-[(dimethylamino)methyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369501
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8004904
• LogD (pH = 7.4): -1.2917348
• Log P: 0.47508764
• 摩尔折射率: 89.0547 cm^3
• 极化性: 34.193554 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.72
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3