11-{[(3-methoxyphenyl)methyl]amino}-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 535753
• 分子式: C27H29N3O2S
• 平均质量: 459.60306
• 单一同位素质量: 459.19804818
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCCc1ccccc1
• InChI: InChI=1S/C27H29N3O2S/c1-32-22-11-5-9-20(15-22)17-28-21-12-13-23-24(16-21)33-26-25(23)27(31)30(18-29-26)14-6-10-19-7-3-2-4-8-19/h2-5,7-9,11,15,18,21,28H,6,10,12-14,16-17H2,1H3
• InChIKey: MOEGHZPEAVEJKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(3-methoxyphenyl)methyl]amino}-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-{[(3-methoxyphenyl)methyl]amino}-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(3-methoxybenzyl)amino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2672663
• LogD (pH = 7.4): 3.3484497
• Log P: 5.443034
• 摩尔折射率: 134.5845 cm^3
• 极化性: 50.72624 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.6
• LOG S: -6.25
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7