N-cyclopropyl-4-[(diethylamino)methyl]-5-ethyl-N-(1,3-thiazol-5-ylmethyl)furan-2-carboxamide

• ChemBase编号: 624342
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(C(=O)N(C2CC2)Cc2scnc2)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N(C1CC1)Cc1cncs1)CC
• InChI: InChI=1S/C19H27N3O2S/c1-4-17-14(11-21(5-2)6-3)9-18(24-17)19(23)22(15-7-8-15)12-16-10-20-13-25-16/h9-10,13,15H,4-8,11-12H2,1-3H3
• InChIKey: WHJMNNDYFFMZKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-[(diethylamino)methyl]-5-ethyl-N-(1,3-thiazol-5-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-[(diethylamino)methyl]-5-ethyl-N-(1,3-thiazol-5-ylmethyl)furan-2-carboxamide
• 别名: N-cyclopropyl-4-[(diethylamino)methyl]-5-ethyl-N-(1,3-thiazol-5-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.055185005
• LogD (pH = 7.4): 1.8293867
• Log P: 2.689851
• 摩尔折射率: 101.8506 cm^3
• 极化性: 38.389843 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.0
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 9