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

• ChemBase编号: 517259
• 分子式: C21H30N6O3
• 平均质量: 414.5013
• 单一同位素质量: 414.23793885
• SMILES: c1(n(nnn1)CCCC(=O)N(CC1OCCOC1)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N(CC1COCCO1)C)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H30N6O3/c1-25(14-19-16-29-11-12-30-19)21(28)7-4-9-27-20(22-23-24-27)15-26-10-8-17-5-2-3-6-18(17)13-26/h2-3,5-6,19H,4,7-16H2,1H3
• InChIKey: JCTKLAXVFNUPPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.8841688
• LogD (pH = 7.4): 0.44010428
• Log P: 0.56999445
• 摩尔折射率: 126.2693 cm^3
• 极化性: 43.38187 Å^3
• 极化表面积: 85.61 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: 1.15
• LOG S: -0.99
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 8