1-benzyl-6-(pyridin-2-ylmethoxy)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 491907
• 分子式: C27H29N3O3S
• 平均质量: 475.60246
• 单一同位素质量: 475.1929628
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ncccc2)Cc2ccccc2)c2c(sc1)CCCC2
• Canonical SMILES: O=C1CN(CC(CN1Cc1ccccc1)OCc1ccccn1)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C27H29N3O3S/c31-26-17-30(27(32)24-19-34-25-12-5-4-11-23(24)25)16-22(33-18-21-10-6-7-13-28-21)15-29(26)14-20-8-2-1-3-9-20/h1-3,6-10,13,19,22H,4-5,11-12,14-18H2
• InChIKey: WKDUITJBCCMKQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-6-(pyridin-2-ylmethoxy)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-benzyl-6-(pyridin-2-ylmethoxy)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-2-one
• 别名: 1-benzyl-6-(2-pyridinylmethoxy)-4-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.38859
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.90064
• LogD (pH = 7.4): 3.9086754
• Log P: 3.908779
• 摩尔折射率: 132.4469 cm^3
• 极化性: 50.65087 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 4.84
• LOG S: -4.84
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6