N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-methoxy-2,3-dihydro-1H-indene-5-carboxamide

• ChemBase编号: 467847
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: c1(C(=O)NCC2Cc3c(OC2)cccc3)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H23NO3/c1-24-20-11-16-7-4-6-15(16)10-18(20)21(23)22-12-14-9-17-5-2-3-8-19(17)25-13-14/h2-3,5,8,10-11,14H,4,6-7,9,12-13H2,1H3,(H,22,23)
• InChIKey: RFITYWYZEAMULH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-methoxy-2,3-dihydro-1H-indene-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-methoxy-2,3-dihydro-1H-indene-5-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-methoxyindane-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.393358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.686036
• LogD (pH = 7.4): 3.686036
• Log P: 3.686036
• 摩尔折射率: 97.8495 cm^3
• 极化性: 37.22371 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.2
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4