4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine

• ChemBase编号: 670638
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(n(nnn1)CCOC)C1CN(Cc2c(cc3c(c2)CCC3)OC)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C19H27N5O3/c1-25-8-7-24-19(20-21-22-24)18-13-23(6-9-27-18)12-16-10-14-4-3-5-15(14)11-17(16)26-2/h10-11,18H,3-9,12-13H2,1-2H3
• InChIKey: YGHMAFXXGVYJOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine
• IUPAC传统名: 4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholine
• 别名: 4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0765988
• LogD (pH = 7.4): 1.8592162
• Log P: 1.8882426
• 摩尔折射率: 115.2246 cm^3
• 极化性: 39.004784 Å^3
• 极化表面积: 74.53 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: 7
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.12
• 极化表面积: 74.53 Å^2
• 可自由旋转的化学键: 7