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

• ChemBase编号: 830641
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c1(n(nnn1)CCCC(=O)NCC1CCOCC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCC1CCOCC1)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H30N6O2/c28-21(22-14-17-8-12-29-13-9-17)6-3-10-27-20(23-24-25-27)16-26-11-7-18-4-1-2-5-19(18)15-26/h1-2,4-5,17H,3,6-16H2,(H,22,28)
• InChIKey: UCKJIYQUHBOCMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)butanamide
• 别名: 4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-(tetrahydro-2H-pyran-4-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.424778
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.48034912
• LogD (pH = 7.4): 0.8439239
• Log P: 0.9738141
• 摩尔折射率: 124.8779 cm^3
• 极化性: 42.668446 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 1.01
• LOG S: -2.88
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8