N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-8-methoxy-N-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 748111
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N(Cc1nnc(o1)CC)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)C1COc2c(C1)cccc2OC)C(C)C
• InChI: InChI=1S/C19H25N3O4/c1-5-16-20-21-17(26-16)10-22(12(2)3)19(23)14-9-13-7-6-8-15(24-4)18(13)25-11-14/h6-8,12,14H,5,9-11H2,1-4H3
• InChIKey: RQMTTWRKKIYWRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-8-methoxy-N-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-8-methoxychromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5374848
• LogD (pH = 7.4): 1.5374848
• Log P: 1.5374848
• 摩尔折射率: 97.6967 cm^3
• 极化性: 37.080933 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.89
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6