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

• ChemBase编号: 419851
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: c1(n(nnn1)CCCC(=O)N(CC1Oc2c(C1)cccc2)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C22H32N6O2/c1-17-9-12-27(13-10-17)16-21-23-24-25-28(21)11-5-8-22(29)26(2)15-19-14-18-6-3-4-7-20(18)30-19/h3-4,6-7,17,19H,5,8-16H2,1-2H3
• InChIKey: YEGNFBXXQNILOY-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-[(4-methylpiperidin-1-yl)methyl]-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-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.45653188
• LogD (pH = 7.4): 1.7674
• Log P: 1.8924321
• 摩尔折射率: 128.7815 cm^3
• 极化性: 44.569187 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.08
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8