N-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 695005
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CCNC(=O)C1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C22H25N3O3/c1-13-8-18-19(9-14(13)2)25-21(24-18)6-7-23-22(26)16-10-15-4-5-17(27-3)11-20(15)28-12-16/h4-5,8-9,11,16H,6-7,10,12H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: YEMDEFKTWLGOMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-7-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.284596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7151685
• LogD (pH = 7.4): 3.269227
• Log P: 3.285499
• 摩尔折射率: 107.3317 cm^3
• 极化性: 42.484093 Å^3
• 极化表面积: 76.24 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: 2
• Log P: 3.24
• LOG S: -4.73
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5