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

• ChemBase编号: 467717
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(C(=O)N(Cc2noc3c2CCCC3)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CN(C(=O)c1coc(c1)CN1CCOCC1)Cc1noc2c1CCCC2
• InChI: InChI=1S/C19H25N3O4/c1-21(12-17-16-4-2-3-5-18(16)26-20-17)19(23)14-10-15(25-13-14)11-22-6-8-24-9-7-22/h10,13H,2-9,11-12H2,1H3
• InChIKey: ZGRKPAVOFZVMTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1113024
• LogD (pH = 7.4): 1.4350419
• Log P: 1.4412194
• 摩尔折射率: 97.984 cm^3
• 极化性: 36.524162 Å^3
• 极化表面积: 71.95 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: 6
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.27
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 5