N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)isoquinoline-5-carboxamide

• ChemBase编号: 601862
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)c1c2c(cncc2)ccc1
• Canonical SMILES: O=C(c1cccc2c1ccnc2)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C21H21N3O2/c25-21(20-8-3-5-16-13-22-11-9-19(16)20)24(15-18-7-4-12-26-18)14-17-6-1-2-10-23-17/h1-3,5-6,8-11,13,18H,4,7,12,14-15H2
• InChIKey: BVFHLLUFSPBKPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)isoquinoline-5-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)isoquinoline-5-carboxamide
• 别名: N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)isoquinoline-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0171864
• LogD (pH = 7.4): 2.0494833
• Log P: 2.049904
• 摩尔折射率: 99.4113 cm^3
• 极化性: 39.488907 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.14
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5