N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 503873
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C19H23N3O3/c1-24-16-4-2-3-14-9-15(10-25-17(14)16)18(23)21-11-19(5-6-19)12-22-8-7-20-13-22/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,21,23)
• InChIKey: JAGIJVZUFUQDRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-8-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.246057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8802412
• LogD (pH = 7.4): 1.344491
• Log P: 1.4125818
• 摩尔折射率: 93.4628 cm^3
• 极化性: 36.265945 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: 2.03
• LOG S: -3.43
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6