[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl](methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 555983
• 分子式: C28H29N5O2S
• 平均质量: 499.62716
• 单一同位素质量: 499.20419619
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1cc2c(c(c(o2)C)c2ccccc2)cc1OC)C)C
• Canonical SMILES: COc1cc2c(cc1CN(Cc1nnc(n1C)SCc1ccncc1)C)oc(c2c1ccccc1)C
• InChI: InChI=1S/C28H29N5O2S/c1-19-27(21-8-6-5-7-9-21)23-15-24(34-4)22(14-25(23)35-19)16-32(2)17-26-30-31-28(33(26)3)36-18-20-10-12-29-13-11-20/h5-15H,16-18H2,1-4H3
• InChIKey: DYXMHSOVRUYCQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl](methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: [(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl](methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: 1-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)-N-methyl-N-({4-methyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9910083
• LogD (pH = 7.4): 4.4132442
• Log P: 4.4207654
• 摩尔折射率: 146.9353 cm^3
• 极化性: 57.92366 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.16
• LOG S: -6.32
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8