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

• ChemBase编号: 553856
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: c1(n(nnn1)CCCC(=O)NCC1OCCOC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCC1COCCO1)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H28N6O3/c27-20(21-12-18-15-28-10-11-29-18)6-3-8-26-19(22-23-24-26)14-25-9-7-16-4-1-2-5-17(16)13-25/h1-2,4-5,18H,3,6-15H2,(H,21,27)
• InChIKey: VHKMHTCFJXZQPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.187882
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1078448
• LogD (pH = 7.4): 0.21642819
• Log P: 0.34631836
• 摩尔折射率: 121.3726 cm^3
• 极化性: 41.547096 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: 0.69
• LOG S: -2.05
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 8