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

• ChemBase编号: 728515
• 分子式: C21H27N7O2
• 平均质量: 409.48478
• 单一同位素质量: 409.22262314
• SMILES: c1(n(nnn1)CCCC(=O)N(C(c1nocc1)C)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N(C(c1ccon1)C)C)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H27N7O2/c1-16(19-10-13-30-23-19)26(2)21(29)8-5-11-28-20(22-24-25-28)15-27-12-9-17-6-3-4-7-18(17)14-27/h3-4,6-7,10,13,16H,5,8-9,11-12,14-15H2,1-2H3
• InChIKey: RXSJBCJIHGUMNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.06079468
• LogD (pH = 7.4): 1.3850678
• Log P: 1.514958
• 摩尔折射率: 126.5074 cm^3
• 极化性: 42.769363 Å^3
• 极化表面积: 93.18 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: 8
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.08
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 8