N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]isoquinoline-1-carboxamide

• ChemBase编号: 366603
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C(=O)(c1c2c(ccn1)cccc2)N(Cc1occc1)CCN1CCOCC1
• Canonical SMILES: O=C(c1nccc2c1cccc2)N(Cc1ccco1)CCN1CCOCC1
• InChI: InChI=1S/C21H23N3O3/c25-21(20-19-6-2-1-4-17(19)7-8-22-20)24(16-18-5-3-13-27-18)10-9-23-11-14-26-15-12-23/h1-8,13H,9-12,14-16H2
• InChIKey: FBHMLQJBOOLYFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]isoquinoline-1-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]isoquinoline-1-carboxamide
• 别名: N-(2-furylmethyl)-N-(2-morpholin-4-ylethyl)isoquinoline-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5349481
• LogD (pH = 7.4): 2.002889
• Log P: 2.0137568
• 摩尔折射率: 102.9482 cm^3
• 极化性: 40.614162 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.02
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6