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

• ChemBase编号: 587492
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: c1(n(nnn1)CCCC(=O)NCC1Oc2c(OC1)cccc2)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCC1COc2c(O1)cccc2)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H28N6O3/c31-24(25-14-20-17-32-21-8-3-4-9-22(21)33-20)10-5-12-30-23(26-27-28-30)16-29-13-11-18-6-1-2-7-19(18)15-29/h1-4,6-9,20H,5,10-17H2,(H,25,31)
• InChIKey: UZXWFANZJCUMED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.027889
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.47248453
• LogD (pH = 7.4): 1.7967576
• Log P: 1.9266477
• 摩尔折射率: 136.301 cm^3
• 极化性: 47.402935 Å^3
• 极化表面积: 94.4 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: 1
• Log P: 2.88
• LOG S: -4.02
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 8