N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 737654
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(n(ncc1)CCCNC(=O)C1Cc2c(OC1)c(OC)ccc2)C1CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C20H25N3O3/c1-25-18-5-2-4-15-12-16(13-26-19(15)18)20(24)21-9-3-11-23-17(8-10-22-23)14-6-7-14/h2,4-5,8,10,14,16H,3,6-7,9,11-13H2,1H3,(H,21,24)
• InChIKey: YTTITCHJLVYCJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-8-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.2807665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8503295
• LogD (pH = 7.4): 1.8506136
• Log P: 1.8506172
• 摩尔折射率: 109.9007 cm^3
• 极化性: 38.0193 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.74
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7