5-(morpholin-4-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)furan-3-carboxamide

• ChemBase编号: 480780
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(C(=O)NCc2nc3c(s2)CCCC3)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H23N3O3S/c22-18(19-10-17-20-15-3-1-2-4-16(15)25-17)13-9-14(24-12-13)11-21-5-7-23-8-6-21/h9,12H,1-8,10-11H2,(H,19,22)
• InChIKey: YJRVFFCONHZXAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)furan-3-carboxamide
• 别名: 5-(4-morpholinylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.66292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4144405
• LogD (pH = 7.4): 1.7395381
• Log P: 1.7457471
• 摩尔折射率: 96.1857 cm^3
• 极化性: 36.4712 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.45
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5