N-[2-(dimethylamino)ethyl]-1-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 582586
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N(CC2OCCC2)CCN(C)C)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CN(CCN(C(=O)c1c[nH]c(=O)c2c1cccc2)CC1CCCO1)C
• InChI: InChI=1S/C19H25N3O3/c1-21(2)9-10-22(13-14-6-5-11-25-14)19(24)17-12-20-18(23)16-8-4-3-7-15(16)17/h3-4,7-8,12,14H,5-6,9-11,13H2,1-2H3,(H,20,23)
• InChIKey: QMNJNYQLFVYVBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-oxo-N-(oxolan-2-ylmethyl)-2H-isoquinoline-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-1-oxo-N-(tetrahydrofuran-2-ylmethyl)-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.5824995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9612781
• LogD (pH = 7.4): -0.2059064
• Log P: 0.89296
• 摩尔折射率: 97.3244 cm^3
• 极化性: 37.057255 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.19
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6