N-(1,4-dioxan-2-ylmethyl)-N-methylisoquinoline-1-carboxamide

• ChemBase编号: 746212
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: C(=O)(c1c2c(ccn1)cccc2)N(CC1OCCOC1)C
• Canonical SMILES: CN(C(=O)c1nccc2c1cccc2)CC1COCCO1
• InChI: InChI=1S/C16H18N2O3/c1-18(10-13-11-20-8-9-21-13)16(19)15-14-5-3-2-4-12(14)6-7-17-15/h2-7,13H,8-11H2,1H3
• InChIKey: AMPKXZURUFYHSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N-methylisoquinoline-1-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N-methylisoquinoline-1-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-isoquinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.223145
• LogD (pH = 7.4): 1.2231835
• Log P: 1.223184
• 摩尔折射率: 78.6393 cm^3
• 极化性: 31.480034 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -1.57
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3