N-methyl-2-(1-methyl-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-yl)-N-[2-(oxan-2-yl)ethyl]acetamide

• ChemBase编号: 573596
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)CC(=O)N(CCC1OCCCC1)C
• Canonical SMILES: O=C(N(CCC1CCCCO1)C)CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C20H27N3O4/c1-21(11-10-15-7-5-6-12-27-15)18(24)13-23-14-19(25)22(2)17-9-4-3-8-16(17)20(23)26/h3-4,8-9,15H,5-7,10-14H2,1-2H3
• InChIKey: BQSGFSUCVLCZMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methyl-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-yl)-N-[2-(oxan-2-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-(1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)-N-[2-(oxan-2-yl)ethyl]acetamide
• 别名: N-methyl-2-(1-methyl-2,5-dioxo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl)-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.478533
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11585395
• LogD (pH = 7.4): 0.11585396
• Log P: 0.11585396
• 摩尔折射率: 101.7709 cm^3
• 极化性: 38.77934 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.98
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5