2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)acetamide

• ChemBase编号: 393276
• 分子式: C30H30N2O5S
• 平均质量: 530.6346
• 单一同位素质量: 530.18754307
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCOCC2)c(OCC(=O)NCC2Oc3c(OC2)cccc3)cc1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCOCC1)c1csc2c1cccc2)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C30H30N2O5S/c33-30(31-16-23-18-35-27-6-2-3-7-28(27)37-23)19-36-26-10-9-21(15-22(26)17-32-11-13-34-14-12-32)25-20-38-29-8-4-1-5-24(25)29/h1-10,15,20,23H,11-14,16-19H2,(H,31,33)
• InChIKey: RJGOGJNGYDWNFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)acetamide
• 别名: 2-[4-(1-benzothien-3-yl)-2-(4-morpholinylmethyl)phenoxy]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.019384
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2820237
• LogD (pH = 7.4): 4.2784567
• Log P: 4.331058
• 摩尔折射率: 146.1348 cm^3
• 极化性: 59.449936 Å^3
• 极化表面积: 69.26 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: 6
• 质子供体: 1
• Log P: 5.63
• LOG S: -5.47
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 8