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

• ChemBase编号: 690412
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: O=C(N(C(c1ccon1)C)C)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H23N7O2/c1-14(17-8-10-28-21-17)24(2)19(27)13-26-18(20-22-23-26)12-25-9-7-15-5-3-4-6-16(15)11-25/h3-6,8,10,14H,7,9,11-13H2,1-2H3
• InChIKey: XXZCDHJTMFWPCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6269305
• LogD (pH = 7.4): 0.9822132
• Log P: 0.98928404
• 摩尔折射率: 117.053 cm^3
• 极化性: 39.099346 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: 0.83
• LOG S: -1.36
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6