[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

• ChemBase编号: 587580
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN(CCc1c(ncs1)C)C
• Canonical SMILES: COc1cc2OCCOc2cc1CN(CCc1scnc1C)C
• InChI: InChI=1S/C17H22N2O3S/c1-12-17(23-11-18-12)4-5-19(2)10-13-8-15-16(9-14(13)20-3)22-7-6-21-15/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: YTEUEMILOJMTDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC传统名: [(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3330359
• LogD (pH = 7.4): 1.4375527
• Log P: 2.2058406
• 摩尔折射率: 91.0833 cm^3
• 极化性: 35.104065 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.58
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6