7-methoxy-N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 483560
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c(n(c2c1cccc2)C)CCCNC(=O)C1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H25N3O3/c1-25-19-7-4-3-6-18(19)24-21(25)8-5-11-23-22(26)16-12-15-9-10-17(27-2)13-20(15)28-14-16/h3-4,6-7,9-10,13,16H,5,8,11-12,14H2,1-2H3,(H,23,26)
• InChIKey: ZRYRXOAWIVASFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-[3-(1-methyl-1,3-benzodiazol-2-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-[3-(1-methyl-1H-benzimidazol-2-yl)propyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.451095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5867906
• LogD (pH = 7.4): 2.768056
• Log P: 2.7709937
• 摩尔折射率: 106.901 cm^3
• 极化性: 42.562664 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: 3.02
• LOG S: -4.55
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6