N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 839075
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1n(c(c(c1C)CCC(=O)NCC1c2c(CCO1)cccc2)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H25N3O2/c1-13-16(14(2)22(3)21-13)8-9-19(23)20-12-18-17-7-5-4-6-15(17)10-11-24-18/h4-7,18H,8-12H2,1-3H3,(H,20,23)
• InChIKey: IYHIBQOMTYFAKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.592644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0057206
• LogD (pH = 7.4): 2.0082092
• Log P: 2.008241
• 摩尔折射率: 105.966 cm^3
• 极化性: 35.99163 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.15
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5