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

• ChemBase编号: 375417
• 分子式: C21H31N7O2
• 平均质量: 413.51654
• 单一同位素质量: 413.25392327
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: O=C(N(CCCN1CCOCC1)C)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H31N7O2/c1-25(8-4-9-26-11-13-30-14-12-26)21(29)17-28-20(22-23-24-28)16-27-10-7-18-5-2-3-6-19(18)15-27/h2-3,5-6H,4,7-17H2,1H3
• InChIKey: JGYCYXCKNHOMAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(morpholin-4-yl)propyl]-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-[3-(morpholin-4-yl)propyl]acetamide
• 别名: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-methyl-N-[3-(4-morpholinyl)propyl]acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.756592
• LogD (pH = 7.4): -0.04099315
• Log P: 0.110133186
• 摩尔折射率: 128.9857 cm^3
• 极化性: 44.19698 Å^3
• 极化表面积: 79.62 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: 1.65
• LOG S: 0.2
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8