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

• ChemBase编号: 392972
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(Cc1nc2c(o1)cccc2)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(Cc1nc2c(o1)cccc2)C
• InChI: InChI=1S/C19H25N7O2/c1-14-7-9-25(10-8-14)11-17-21-22-23-26(17)13-19(27)24(2)12-18-20-15-5-3-4-6-16(15)28-18/h3-6,14H,7-13H2,1-2H3
• InChIKey: BACQYNZUHIXGNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC传统名: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.18210883
• LogD (pH = 7.4): 0.72603464
• Log P: 0.7673121
• 摩尔折射率: 116.3998 cm^3
• 极化性: 40.7542 Å^3
• 极化表面积: 93.18 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: 8
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.3
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6