4-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 661550
• 分子式: C27H33N5O2S
• 平均质量: 491.64822
• 单一同位素质量: 491.23549632
• SMILES: N1(C(=O)CN(CC(C1)OCc1ncccc1)C/C=C/c1ccc(N(C)C)cc1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CN1CC(OCc2ccccn2)CN(CC1=O)C/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C27H33N5O2S/c1-21-29-24(20-35-21)15-32-17-26(34-19-23-8-4-5-13-28-23)16-31(18-27(32)33)14-6-7-22-9-11-25(12-10-22)30(2)3/h4-13,20,26H,14-19H2,1-3H3/b7-6+
• InChIKey: YMOUEILBJKIJHQ-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8750087
• LogD (pH = 7.4): 2.7366824
• Log P: 2.7683368
• 摩尔折射率: 141.4658 cm^3
• 极化性: 53.912613 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -3.56
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8