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

• ChemBase编号: 432501
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: C1(C(=O)N(CCn2cncc2)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(CCn1cncc1)C
• InChI: InChI=1S/C17H21N3O3/c1-19(8-9-20-7-6-18-12-20)17(21)14-10-13-4-3-5-15(22-2)16(13)23-11-14/h3-7,12,14H,8-11H2,1-2H3
• InChIKey: VHFMIMQLPBCMEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.53663397
• LogD (pH = 7.4): 1.0009714
• Log P: 1.0683489
• 摩尔折射率: 86.537 cm^3
• 极化性: 33.31343 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5