[1-(dimethyl-1,3-thiazol-4-yl)ethyl][(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]methylamine

• ChemBase编号: 789198
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: c1(nc(sc1C)C)C(N(Cc1c(cc2c(c1)OCCCO2)OC)C)C
• Canonical SMILES: COc1cc2OCCCOc2cc1CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C19H26N2O3S/c1-12(19-13(2)25-14(3)20-19)21(4)11-15-9-17-18(10-16(15)22-5)24-8-6-7-23-17/h9-10,12H,6-8,11H2,1-5H3
• InChIKey: ZVXRGQXJFXPYKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl][(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]methylamine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl][(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]methylamine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.159134
• LogD (pH = 7.4): 3.0886924
• Log P: 3.132491
• 摩尔折射率: 100.1764 cm^3
• 极化性: 38.778824 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.77
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5