N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 383775
• 分子式: C20H28N6O4
• 平均质量: 416.47412
• 单一同位素质量: 416.21720341
• SMILES: c1(n(nnn1)CCC(=O)N(C(c1cc2c(OCCO2)cc1)C)C)CN1CCOCC1
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)OCCO2)C)C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H28N6O4/c1-15(16-3-4-17-18(13-16)30-12-11-29-17)24(2)20(27)5-6-26-19(21-22-23-26)14-25-7-9-28-10-8-25/h3-4,13,15H,5-12,14H2,1-2H3
• InChIKey: IUTUPRGJXSXGLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.10671792
• LogD (pH = 7.4): 0.15767084
• Log P: 0.1583607
• 摩尔折射率: 122.8672 cm^3
• 极化性: 42.315586 Å^3
• 极化表面积: 94.84 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: 9
• 质子供体: 0
• Log P: 0.76
• LOG S: -0.06
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 7