3-(5-{[(furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amino]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 347327
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: s1c(cc(C#CCO)c1)CN(Cc1occc1)CCN1CCOCC1
• Canonical SMILES: OCC#Cc1csc(c1)CN(Cc1ccco1)CCN1CCOCC1
• InChI: InChI=1S/C19H24N2O3S/c22-9-1-3-17-13-19(25-16-17)15-21(14-18-4-2-10-24-18)6-5-20-7-11-23-12-8-20/h2,4,10,13,16,22H,5-9,11-12,14-15H2
• InChIKey: JOLAPMYPJCDLFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[(furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[(2-furylmethyl)(2-morpholin-4-ylethyl)amino]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28282973
• LogD (pH = 7.4): 1.4737995
• Log P: 2.118882
• 摩尔折射率: 98.0355 cm^3
• 极化性: 38.22791 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.33
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 9