N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-methylthian-4-amine

• ChemBase编号: 514352
• 分子式: C17H25NO3S
• 平均质量: 323.4503
• 单一同位素质量: 323.15551467
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN(C1CCSCC1)C
• Canonical SMILES: COc1cc2OCCCOc2cc1CN(C1CCSCC1)C
• InChI: InChI=1S/C17H25NO3S/c1-18(14-4-8-22-9-5-14)12-13-10-16-17(11-15(13)19-2)21-7-3-6-20-16/h10-11,14H,3-9,12H2,1-2H3
• InChIKey: XTJDNNSQCGQSHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-methylthian-4-amine
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-methylthian-4-amine
• 别名: N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-methyltetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.75375783
• LogD (pH = 7.4): 0.98256415
• Log P: 2.1827238
• 摩尔折射率: 91.3398 cm^3
• 极化性: 35.739525 Å^3
• 极化表面积: 30.93 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: 0
• Log P: 2.97
• LOG S: -3.09
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 4