N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 429533
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C1(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)(CC1)Cn1nccc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H23N3O3/c1-24-16-4-3-15-9-14(12-25-17(15)10-16)11-20-18(23)19(5-6-19)13-22-8-2-7-21-22/h2-4,7-8,10,14H,5-6,9,11-13H2,1H3,(H,20,23)
• InChIKey: IHHVOCXAOPNKJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1-(1H-pyrazol-1-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.162295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7987651
• LogD (pH = 7.4): 1.7988968
• Log P: 1.7988985
• 摩尔折射率: 104.6728 cm^3
• 极化性: 36.258705 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.84
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6