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

• ChemBase编号: 431087
• 分子式: C23H26N6O2
• 平均质量: 418.49154
• 单一同位素质量: 418.2117241
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: O=C(N(CC1Cc2c(O1)cccc2)C)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H26N6O2/c1-27(14-20-12-18-7-4-5-9-21(18)31-20)23(30)16-29-22(24-25-26-29)15-28-11-10-17-6-2-3-8-19(17)13-28/h2-9,20H,10-16H2,1H3
• InChIKey: QCZCKBORBAISGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-methylacetamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.631381
• LogD (pH = 7.4): 1.9866637
• Log P: 1.9937346
• 摩尔折射率: 130.5587 cm^3
• 极化性: 44.87018 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.13
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6