[2,2-dimethyl-3-(morpholin-4-yl)propyl](furan-2-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 695915
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: c1(cscc1)CN(CC(CN1CCOCC1)(C)C)Cc1occc1
• Canonical SMILES: CC(CN(Cc1ccsc1)Cc1ccco1)(CN1CCOCC1)C
• InChI: InChI=1S/C19H28N2O2S/c1-19(2,15-20-6-9-22-10-7-20)16-21(12-17-5-11-24-14-17)13-18-4-3-8-23-18/h3-5,8,11,14H,6-7,9-10,12-13,15-16H2,1-2H3
• InChIKey: PDKCJLLIDWEOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,2-dimethyl-3-(morpholin-4-yl)propyl](furan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [2,2-dimethyl-3-(morpholin-4-yl)propyl](furan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: (2,2-dimethyl-3-morpholin-4-ylpropyl)(2-furylmethyl)(3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.09715528
• LogD (pH = 7.4): 2.116974
• Log P: 3.3115833
• 摩尔折射率: 99.4283 cm^3
• 极化性: 38.702507 Å^3
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.12
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 8