1-{3-[2-(2,3-dihydro-1-benzofuran-5-yl)pyridin-4-yl]pyrrolidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 842070
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1(nnnc1)CC(=O)N1CC(c2cc(c3cc4c(OCC4)cc3)ncc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccnc(c1)c1ccc2c(c1)CCO2)Cn1cnnn1
• InChI: InChI=1S/C20H20N6O2/c27-20(12-26-13-22-23-24-26)25-7-4-17(11-25)14-3-6-21-18(10-14)15-1-2-19-16(9-15)5-8-28-19/h1-3,6,9-10,13,17H,4-5,7-8,11-12H2
• InChIKey: LUJFFOAISUZMKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,3-dihydro-1-benzofuran-5-yl)pyridin-4-yl]pyrrolidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(2,3-dihydro-1-benzofuran-5-yl)pyridin-4-yl]pyrrolidin-1-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 2-(2,3-dihydro-1-benzofuran-5-yl)-4-[1-(1H-tetrazol-1-ylacetyl)pyrrolidin-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0362716
• LogD (pH = 7.4): 1.0728114
• Log P: 1.0732993
• 摩尔折射率: 115.7225 cm^3
• 极化性: 40.11312 Å^3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.58
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4