N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 519186
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: c1(n(nnn1)CCCC(=O)N(CC1Oc2c(C1)cccc2)C)CN1CCOCC1
• Canonical SMILES: O=C(N(CC1Cc2c(O1)cccc2)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H28N6O3/c1-24(14-17-13-16-5-2-3-6-18(16)29-17)20(27)7-4-8-26-19(21-22-23-26)15-25-9-11-28-12-10-25/h2-3,5-6,17H,4,7-15H2,1H3
• InChIKey: VRLGIZMNGYBOFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.48828787
• LogD (pH = 7.4): 0.5359043
• Log P: 0.5365464
• 摩尔折射率: 121.1654 cm^3
• 极化性: 41.6087 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.29
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 8